4-[(3-chlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carbonitrile

C13H10ClN3OS — CID 8853373

IUPAC4-[(3-chlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(=O)nc(SCc2cccc(Cl)c2)c1C#N
InChIInChI=1S/C13H10ClN3OS/c1-8-11(6-15)12(17-13(18)16-8)19-7-9-3-2-4-10(14)5-9/h2-5H,7H2,1H3,(H,16,17,18)
InChIKeyWPHDHSHNRKLBPX-UHFFFAOYSA-N
MW291.76 g/mol
LogP2.90
Rot. Bonds3

About 4-[(3-chlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carbonitrile

4-[(3-chlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 8853373) has the molecular formula C13H10ClN3OS and a molecular weight of 291.76 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID8853373
Molecular FormulaC13H10ClN3OS
Molecular Weight291.76 g/mol
Exact Mass291.02
IUPAC Name4-[(3-chlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(=O)nc(SCc2cccc(Cl)c2)c1C#N
InChIInChI=1S/C13H10ClN3OS/c1-8-11(6-15)12(17-13(18)16-8)19-7-9-3-2-4-10(14)5-9/h2-5H,7H2,1H3,(H,16,17,18)
InChIKeyWPHDHSHNRKLBPX-UHFFFAOYSA-N
XLogP2.90
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(3-chlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carbonitrile (CID 8853373) is 4-[(3-chlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(3-chlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(3-chlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carbonitrile is Cc1[nH]c(=O)nc(SCc2cccc(Cl)c2)c1C#N.
What is the InChIKey of 4-[(3-chlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is WPHDHSHNRKLBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3OS/c1-8-11(6-15)12(17-13(18)16-8)19-7-9-3-2-4-10(14)5-9/h2-5H,7H2,1H3,(H,16,17,18).
What are the key properties of 4-[(3-chlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carbonitrile?
4-[(3-chlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 291.76 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 8853373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).