4-(4-chloroanilino)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C12H9ClN4OS — CID 135442068

IUPAC4-(4-chloroanilino)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(Nc2ccc(Cl)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H9ClN4OS/c1-19-12-16-10(9(6-14)11(18)17-12)15-8-4-2-7(13)3-5-8/h2-5H,1H3,(H2,15,16,17,18)
InChIKeySQUUZMFLEULGHS-UHFFFAOYSA-N
MW292.75 g/mol
LogP2.76
Rot. Bonds3

About 4-(4-chloroanilino)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(4-chloroanilino)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135442068) has the molecular formula C12H9ClN4OS and a molecular weight of 292.75 g/mol. Its IUPAC name is 4-(4-chloroanilino)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-chloroanilino)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135442068
Molecular FormulaC12H9ClN4OS
Molecular Weight292.75 g/mol
Exact Mass292.02
IUPAC Name4-(4-chloroanilino)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(Nc2ccc(Cl)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H9ClN4OS/c1-19-12-16-10(9(6-14)11(18)17-12)15-8-4-2-7(13)3-5-8/h2-5H,1H3,(H2,15,16,17,18)
InChIKeySQUUZMFLEULGHS-UHFFFAOYSA-N
XLogP2.76
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-chloroanilino)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135442068) is 4-(4-chloroanilino)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-chloroanilino)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-chloroanilino)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(Nc2ccc(Cl)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(4-chloroanilino)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is SQUUZMFLEULGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4OS/c1-19-12-16-10(9(6-14)11(18)17-12)15-8-4-2-7(13)3-5-8/h2-5H,1H3,(H2,15,16,17,18).
What are the key properties of 4-(4-chloroanilino)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-chloroanilino)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 292.75 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135442068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).