4-Methyl-6-(trifluoromethyl)-2-pyrimidinamine - CAS 5734-63-4

Catalog:	BB029653
Product Name:	4-Methyl-6-(trifluoromethyl)-2-pyrimidinamine
CAS:	5734-63-4
Synonyms:	4-methyl-6-(trifluoromethyl)pyrimidin-2-amine

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Computed Properties

IUPAC Name:	4-methyl-6-(trifluoromethyl)pyrimidin-2-amine
Description:	4-Methyl-6-(trifluoromethyl)-2-pyrimidinamine (CAS# 5734-63-4) is a useful research chemical.
Molecular Weight:	177.13
Molecular Formula:	C6H6F3N3
Canonical SMILES:	CC1=CC(=NC(=N1)N)C(F)(F)F
InChI:	InChI=1S/C6H6F3N3/c1-3-2-4(6(7,8)9)12-5(10)11-3/h2H,1H3,(H2,10,11,12)
InChI Key:	CNTCLEOUAMWZGS-UHFFFAOYSA-N
Boiling Point:	268.3 °C at 760 mmHg
Purity:	95 %
Density:	1.384 g/cm³
MDL:	MFCD00160470
LogP:	1.96720

Publication Number	Title	Priority Date
AU-2012230378-A1	Heterocyclic amine derivatives	20110324
CA-2828283-A1	Heterocyclic amine derivatives	20110324
CN-103443074-A	Heterocyclic amine derivatives	20110324
CN-103443074-B	Heterocyclic amine derivative	20110324
EP-2688870-A1	Heterocyclic amine derivatives	20110324

PMID	Publication Date	Title	Journal
17630989	20070701	Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies	Chemical biology & drug design

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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	159
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	177.05138169
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	177.05138169
Rotatable Bond Count:	0
Topological Polar Surface Area:	51.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2