3-(4-methoxyphenyl)-6-oxo-2-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C18H15N3O2S — CID 3158802

IUPAC3-(4-methoxyphenyl)-6-oxo-2-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCOc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccccc2)cc1
InChIInChI=1S/C18H15N3O2S/c1-23-14-9-7-13(8-10-14)21-16(12-5-3-2-4-6-12)20-17(22)15(11-19)18(21)24/h2-10,16,24H,1H3,(H,20,22)
InChIKeyVKNUKWJBTGJASX-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.00
Rot. Bonds3

About 3-(4-methoxyphenyl)-6-oxo-2-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

3-(4-methoxyphenyl)-6-oxo-2-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 3158802) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-oxo-2-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6-oxo-2-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID3158802
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name3-(4-methoxyphenyl)-6-oxo-2-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCOc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccccc2)cc1
InChIInChI=1S/C18H15N3O2S/c1-23-14-9-7-13(8-10-14)21-16(12-5-3-2-4-6-12)20-17(22)15(11-19)18(21)24/h2-10,16,24H,1H3,(H,20,22)
InChIKeyVKNUKWJBTGJASX-UHFFFAOYSA-N
XLogP3.00
TPSA65.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(4-methoxyphenyl)-6-oxo-2-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 3-(4-methoxyphenyl)-6-oxo-2-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 3158802) is 3-(4-methoxyphenyl)-6-oxo-2-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-6-oxo-2-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 3-(4-methoxyphenyl)-6-oxo-2-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is COc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6-oxo-2-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is VKNUKWJBTGJASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-23-14-9-7-13(8-10-14)21-16(12-5-3-2-4-6-12)20-17(22)15(11-19)18(21)24/h2-10,16,24H,1H3,(H,20,22).
What are the key properties of 3-(4-methoxyphenyl)-6-oxo-2-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
3-(4-methoxyphenyl)-6-oxo-2-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 337.40 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6-oxo-2-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 3158802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).