6-(4-chlorobenzoyl)-3-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-4-one

C16H12ClN3O2S — CID 10831398

IUPAC6-(4-chlorobenzoyl)-3-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-4-one
SMILESCSc1nc2ncc(C(=O)c3ccc(Cl)cc3)cc2c(=O)n1C
InChIInChI=1S/C16H12ClN3O2S/c1-20-15(22)12-7-10(8-18-14(12)19-16(20)23-2)13(21)9-3-5-11(17)6-4-9/h3-8H,1-2H3
InChIKeyWAXPZXHNUBPYJV-UHFFFAOYSA-N
MW345.81 g/mol
LogP2.93
Rot. Bonds3

About 6-(4-chlorobenzoyl)-3-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-4-one

6-(4-chlorobenzoyl)-3-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-4-one (PubChem CID 10831398) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is 6-(4-chlorobenzoyl)-3-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorobenzoyl)-3-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-4-one
PubChem CID10831398
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Name6-(4-chlorobenzoyl)-3-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-4-one
SMILESCSc1nc2ncc(C(=O)c3ccc(Cl)cc3)cc2c(=O)n1C
InChIInChI=1S/C16H12ClN3O2S/c1-20-15(22)12-7-10(8-18-14(12)19-16(20)23-2)13(21)9-3-5-11(17)6-4-9/h3-8H,1-2H3
InChIKeyWAXPZXHNUBPYJV-UHFFFAOYSA-N
XLogP2.93
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobenzoyl)-3-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorobenzoyl)-3-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-4-one (CID 10831398) is 6-(4-chlorobenzoyl)-3-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorobenzoyl)-3-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorobenzoyl)-3-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-4-one is CSc1nc2ncc(C(=O)c3ccc(Cl)cc3)cc2c(=O)n1C.
What is the InChIKey of 6-(4-chlorobenzoyl)-3-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-4-one?
The InChIKey is WAXPZXHNUBPYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c1-20-15(22)12-7-10(8-18-14(12)19-16(20)23-2)13(21)9-3-5-11(17)6-4-9/h3-8H,1-2H3.
What are the key properties of 6-(4-chlorobenzoyl)-3-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-4-one?
6-(4-chlorobenzoyl)-3-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-4-one has a molecular weight of 345.81 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobenzoyl)-3-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10831398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).