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

C19H16BrN3OS — CID 18866409

IUPAC2-(3-bromophenyl)-3-(3,4-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCc1ccc(N2C(S)=C(C#N)C(=O)NC2c2cccc(Br)c2)cc1C
InChIInChI=1S/C19H16BrN3OS/c1-11-6-7-15(8-12(11)2)23-17(13-4-3-5-14(20)9-13)22-18(24)16(10-21)19(23)25/h3-9,17,25H,1-2H3,(H,22,24)
InChIKeyKKNFZEPGVSHHNV-UHFFFAOYSA-N
MW414.33 g/mol
LogP4.37
Rot. Bonds2

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

2-(3-bromophenyl)-3-(3,4-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18866409) has the molecular formula C19H16BrN3OS and a molecular weight of 414.33 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-(3,4-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-(3,4-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID18866409
Molecular FormulaC19H16BrN3OS
Molecular Weight414.33 g/mol
Exact Mass413.02
IUPAC Name2-(3-bromophenyl)-3-(3,4-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCc1ccc(N2C(S)=C(C#N)C(=O)NC2c2cccc(Br)c2)cc1C
InChIInChI=1S/C19H16BrN3OS/c1-11-6-7-15(8-12(11)2)23-17(13-4-3-5-14(20)9-13)22-18(24)16(10-21)19(23)25/h3-9,17,25H,1-2H3,(H,22,24)
InChIKeyKKNFZEPGVSHHNV-UHFFFAOYSA-N
XLogP4.37
TPSA56.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 54.37
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)-3-(3,4-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-(3-bromophenyl)-3-(3,4-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18866409) is 2-(3-bromophenyl)-3-(3,4-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(3-bromophenyl)-3-(3,4-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-(3-bromophenyl)-3-(3,4-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is Cc1ccc(N2C(S)=C(C#N)C(=O)NC2c2cccc(Br)c2)cc1C.
What is the InChIKey of 2-(3-bromophenyl)-3-(3,4-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is KKNFZEPGVSHHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3OS/c1-11-6-7-15(8-12(11)2)23-17(13-4-3-5-14(20)9-13)22-18(24)16(10-21)19(23)25/h3-9,17,25H,1-2H3,(H,22,24).
What are the key properties of 2-(3-bromophenyl)-3-(3,4-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-(3-bromophenyl)-3-(3,4-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 414.33 g/mol, XLogP of 4.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-(3,4-dimethylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18866409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).