1,3-Dimethyluracil - CAS 874-14-6

Catalog:	BB038430
Product Name:	1,3-Dimethyluracil
CAS:	874-14-6
Synonyms:	1,3-dimethylpyrimidine-2,4-dione

Technical Data

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Computed Properties

IUPAC Name:	1,3-dimethylpyrimidine-2,4-dione
Description:	1,3-Dimethyluracil can be used a TRK kinase inhibitors.
Molecular Weight:	140.14
Molecular Formula:	C6H8N2O2
Canonical SMILES:	CN1C=CC(=O)N(C1=O)C
InChI:	InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3
InChI Key:	JSDBKAHWADVXFU-UHFFFAOYSA-N
Boiling Point:	208.4 °C
Melting Point:	119-124 °C
Purity:	95 %
Density:	1.22 g/cm³
Appearance:	White to light yellow needles
MDL:	MFCD00038065
LogP:	-0.91600

Publication Number	Title	Priority Date
US-2021190695-A1	Receptors and spacers for a fluorescence-based lead ion chemosensor	20191220
WO-2021108427-A1	Excipient compounds for biopolymer formulations	20191126
WO-2021072050-A1	Excipient compounds for protein formulations	20191008
WO-2021042890-A1	Heterocyclic compound and application thereof as trk kinase inhibitor	20190904
WO-2021030438-A1	Compounds for inhibition of alpha 4 beta 7 integrin	20190814

PMID	Publication Date	Title	Journal
22971246	20121004	Scalar relaxation of the second kind: a potential source of information on the dynamics of molecular movements. 1. Investigation of solution reorientation of N-methylpyridone and 1,3-dimethyluracil using measurements of longitudinal relaxation rates in the rotating frame	The journal of physical chemistry. A
22437719	20120318	Ionization of dimethyluracil dimers leads to facile proton transfer in the absence of hydrogen bonds	Nature chemistry
21448247	20110126	Heavy atom effects in the Paternò-Büchi reaction of pyrimidine derivatives with 4,4'-disubstituted benzophenones	Beilstein journal of organic chemistry
20445899	20100521	Ab initio investigation of the methylation and hydration effects on the electronic spectra of uracil and thymine	Physical chemistry chemical physics : PCCP
20055394	20100204	Zooming into pi-stacked manifolds of nucleobases: ionized states of dimethylated uracil dimers	The journal of physical chemistry. A

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	210
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	140.058577502
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	140.058577502
Rotatable Bond Count:	0
Topological Polar Surface Area:	40.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.5