(4S)-4-(4-bromophenyl)-6-tert-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile

C15H16BrN3O — CID 126372692

IUPAC(4S)-4-(4-bromophenyl)-6-tert-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCC(C)(C)C1=C(C#N)[C@H](c2ccc(Br)cc2)NC(=O)N1
InChIInChI=1S/C15H16BrN3O/c1-15(2,3)13-11(8-17)12(18-14(20)19-13)9-4-6-10(16)7-5-9/h4-7,12H,1-3H3,(H2,18,19,20)/t12-/m0/s1
InChIKeyMAAUZZWYQBBLIA-LBPRGKRZSA-N
MW334.22 g/mol
LogP3.63
Rot. Bonds1

About (4S)-4-(4-bromophenyl)-6-tert-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile

(4S)-4-(4-bromophenyl)-6-tert-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 126372692) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is (4S)-4-(4-bromophenyl)-6-tert-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-4-(4-bromophenyl)-6-tert-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID126372692
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name(4S)-4-(4-bromophenyl)-6-tert-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCC(C)(C)C1=C(C#N)[C@H](c2ccc(Br)cc2)NC(=O)N1
InChIInChI=1S/C15H16BrN3O/c1-15(2,3)13-11(8-17)12(18-14(20)19-13)9-4-6-10(16)7-5-9/h4-7,12H,1-3H3,(H2,18,19,20)/t12-/m0/s1
InChIKeyMAAUZZWYQBBLIA-LBPRGKRZSA-N
XLogP3.63
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4S)-4-(4-bromophenyl)-6-tert-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-6-tert-butyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126373393
(4R)-6-tert-butyl-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126375204
(4R)-6-tert-butyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126372567
(4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126372647
(4S)-6-tert-butyl-4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126374431
(4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126376810
(4R)-6-tert-butyl-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126373400
(4R)-4-(5-bromo-2-methoxyphenyl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126374813
N-(4-bromophenyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3888660
6-butan-2-yl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 134459607
4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4073554
(4S)-4-(4-bromophenyl)-N,N,6-trimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7959734

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-bromophenyl)-6-tert-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of (4S)-4-(4-bromophenyl)-6-tert-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (CID 126372692) is (4S)-4-(4-bromophenyl)-6-tert-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for (4S)-4-(4-bromophenyl)-6-tert-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for (4S)-4-(4-bromophenyl)-6-tert-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is CC(C)(C)C1=C(C#N)[C@H](c2ccc(Br)cc2)NC(=O)N1.
What is the InChIKey of (4S)-4-(4-bromophenyl)-6-tert-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is MAAUZZWYQBBLIA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-15(2,3)13-11(8-17)12(18-14(20)19-13)9-4-6-10(16)7-5-9/h4-7,12H,1-3H3,(H2,18,19,20)/t12-/m0/s1.
What are the key properties of (4S)-4-(4-bromophenyl)-6-tert-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
(4S)-4-(4-bromophenyl)-6-tert-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 334.22 g/mol, XLogP of 3.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-bromophenyl)-6-tert-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 126372692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).