5,5-Diethyl-1,3-diphenyl-2-iminobarbituric Acid - CAS 200116-26-3

Catalog:	BB062900
Product Name:	5,5-Diethyl-1,3-diphenyl-2-iminobarbituric Acid
CAS:	200116-26-3
Synonyms:	5,5-Diethyldihydro-2-imino-1,3-diphenyl-4,6(1H,5H)-pyrimidinedione; NSC 85296

Technical Data

IUPAC Name:	5,5-diethyl-2-imino-1,3-diphenyl-1,3-diazinane-4,6-dione
Description:	5,5-Diethyl-1,3-diphenyl-2-iminobarbituric acid is a derivative of Barbituric acid (B118650), the parent compound of a group of barbituric acid derivatives that exhibit hypnotic effects.
Molecular Weight:	335.41
Molecular Formula:	C20H21N3O2
Canonical SMILES:	CCC1(C(=O)N(C(=N)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)CC
InChI:	InChI=1S/C20H21N3O2/c1-3-20(4-2)17(24)22(15-11-7-5-8-12-15)19(21)23(18(20)25)16-13-9-6-10-14-16/h5-14,21H,3-4H2,1-2H3
InChI Key:	UOVOTAJFAYMIHH-UHFFFAOYSA-N
References:	Lundy, J. Anasth. Analg., 9, 210 (1930); Nielsen, C., et al. J. Pharmacol. Exp. Ther., 26, 371 (1925).

Complexity:	487
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	335.16337692
Formal Charge:	0
Heavy Atom Count:	25
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	335.16337692
Rotatable Bond Count:	4
Topological Polar Surface Area:	64.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.1