4-methylsulfanyl-6-oxo-2-[4-(N-phenylanilino)phenyl]-1H-pyrimidine-5-carbonitrile

C24H18N4OS — CID 139229666

IUPAC4-methylsulfanyl-6-oxo-2-[4-(N-phenylanilino)phenyl]-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)[nH]c(=O)c1C#N
InChIInChI=1S/C24H18N4OS/c1-30-24-21(16-25)23(29)26-22(27-24)17-12-14-20(15-13-17)28(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,1H3,(H,26,27,29)
InChIKeyPUOJKXPZHKUMNG-UHFFFAOYSA-N
MW410.50 g/mol
LogP5.50
Rot. Bonds5

About 4-methylsulfanyl-6-oxo-2-[4-(N-phenylanilino)phenyl]-1H-pyrimidine-5-carbonitrile

4-methylsulfanyl-6-oxo-2-[4-(N-phenylanilino)phenyl]-1H-pyrimidine-5-carbonitrile (PubChem CID 139229666) has the molecular formula C24H18N4OS and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-methylsulfanyl-6-oxo-2-[4-(N-phenylanilino)phenyl]-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-methylsulfanyl-6-oxo-2-[4-(N-phenylanilino)phenyl]-1H-pyrimidine-5-carbonitrile
PubChem CID139229666
Molecular FormulaC24H18N4OS
Molecular Weight410.50 g/mol
Exact Mass410.12
IUPAC Name4-methylsulfanyl-6-oxo-2-[4-(N-phenylanilino)phenyl]-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)[nH]c(=O)c1C#N
InChIInChI=1S/C24H18N4OS/c1-30-24-21(16-25)23(29)26-22(27-24)17-12-14-20(15-13-17)28(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,1H3,(H,26,27,29)
InChIKeyPUOJKXPZHKUMNG-UHFFFAOYSA-N
XLogP5.50
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydro-2-pyrimidinyl)thio]-N,N-diphenylacetamide
CID 135408129
2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)thio]-N-phenylacetamide
CID 135470589
Uck2-IN-135546812
CID 135546812
2-((5-cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)thio)-N-(2,4-dimethylphenyl)propanamide
CID 135546815
2-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 136226115
4-anilino-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile
CID 137286214
2-(5-cyano-4-oxo-6-phenyl(3-hydropyrimidin-2-ylthio))-N-phenylpropanamide
CID 135773933
2-[4-(dimethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 101358969
2-[4-(diethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 139229665
1-(4-Fluorophenyl)-4-methylsulfanyl-6-oxo-2-phenylpyrimidine-5-carbonitrile
CID 69221460
1-(4-Fluorophenyl)-6-oxo-2-phenyl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile
CID 89278942
(Z)-2-cyano-3-(2-methylanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide
CID 138511590

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-6-oxo-2-[4-(N-phenylanilino)phenyl]-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-methylsulfanyl-6-oxo-2-[4-(N-phenylanilino)phenyl]-1H-pyrimidine-5-carbonitrile (CID 139229666) is 4-methylsulfanyl-6-oxo-2-[4-(N-phenylanilino)phenyl]-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-methylsulfanyl-6-oxo-2-[4-(N-phenylanilino)phenyl]-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-methylsulfanyl-6-oxo-2-[4-(N-phenylanilino)phenyl]-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)[nH]c(=O)c1C#N.
What is the InChIKey of 4-methylsulfanyl-6-oxo-2-[4-(N-phenylanilino)phenyl]-1H-pyrimidine-5-carbonitrile?
The InChIKey is PUOJKXPZHKUMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4OS/c1-30-24-21(16-25)23(29)26-22(27-24)17-12-14-20(15-13-17)28(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,1H3,(H,26,27,29).
What are the key properties of 4-methylsulfanyl-6-oxo-2-[4-(N-phenylanilino)phenyl]-1H-pyrimidine-5-carbonitrile?
4-methylsulfanyl-6-oxo-2-[4-(N-phenylanilino)phenyl]-1H-pyrimidine-5-carbonitrile has a molecular weight of 410.50 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-6-oxo-2-[4-(N-phenylanilino)phenyl]-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 139229666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).