2-(3-bromophenyl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C20H18BrN3OS — CID 18866204

IUPAC2-(3-bromophenyl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCC(C)c1ccc(N2C(S)=C(C#N)C(=O)NC2c2cccc(Br)c2)cc1
InChIInChI=1S/C20H18BrN3OS/c1-12(2)13-6-8-16(9-7-13)24-18(14-4-3-5-15(21)10-14)23-19(25)17(11-22)20(24)26/h3-10,12,18,26H,1-2H3,(H,23,25)
InChIKeyFCTBWFAVIHHISR-UHFFFAOYSA-N
MW428.36 g/mol
LogP4.87
Rot. Bonds3

About 2-(3-bromophenyl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

2-(3-bromophenyl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18866204) has the molecular formula C20H18BrN3OS and a molecular weight of 428.36 g/mol. Its IUPAC name is 2-(3-bromophenyl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID18866204
Molecular FormulaC20H18BrN3OS
Molecular Weight428.36 g/mol
Exact Mass427.04
IUPAC Name2-(3-bromophenyl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCC(C)c1ccc(N2C(S)=C(C#N)C(=O)NC2c2cccc(Br)c2)cc1
InChIInChI=1S/C20H18BrN3OS/c1-12(2)13-6-8-16(9-7-13)24-18(14-4-3-5-15(21)10-14)23-19(25)17(11-22)20(24)26/h3-10,12,18,26H,1-2H3,(H,23,25)
InChIKeyFCTBWFAVIHHISR-UHFFFAOYSA-N
XLogP4.87
TPSA56.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3158807
2-(3-bromophenyl)-3-(3,4-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866409
2-(3-bromophenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866438
2-(5-nitrothiophen-2-yl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866208
(2S)-2-(3-methoxy-4-propan-2-yloxyphenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1090770
(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1095886
(2S)-2-(4-fluorophenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 713174
(2R)-3-(4-methoxyphenyl)-2-(3-methoxy-4-propan-2-yloxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 2147607
(2S)-6-oxo-3-phenyl-2-pyridin-3-yl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 943702
3-(4-butylphenyl)-2-(4-chlorophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866223
(2R)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 7264377
2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3931065

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-(3-bromophenyl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18866204) is 2-(3-bromophenyl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(3-bromophenyl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-(3-bromophenyl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is CC(C)c1ccc(N2C(S)=C(C#N)C(=O)NC2c2cccc(Br)c2)cc1.
What is the InChIKey of 2-(3-bromophenyl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is FCTBWFAVIHHISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3OS/c1-12(2)13-6-8-16(9-7-13)24-18(14-4-3-5-15(21)10-14)23-19(25)17(11-22)20(24)26/h3-10,12,18,26H,1-2H3,(H,23,25).
What are the key properties of 2-(3-bromophenyl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-(3-bromophenyl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 428.36 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18866204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).