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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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).