8-bromo-6-(2,6-dichloro-3-methylphenyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one

C15H10BrCl2N3OS — CID 166160134

IUPAC8-bromo-6-(2,6-dichloro-3-methylphenyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
SMILESCSc1ncc2c(=O)n(-c3c(Cl)ccc(C)c3Cl)cc(Br)c2n1
InChIInChI=1S/C15H10BrCl2N3OS/c1-7-3-4-10(17)13(11(7)18)21-6-9(16)12-8(14(21)22)5-19-15(20-12)23-2/h3-6H,1-2H3
InChIKeyHECJUUWMVGBGSH-UHFFFAOYSA-N
MW431.14 g/mol
LogP4.88
Rot. Bonds2

About 8-bromo-6-(2,6-dichloro-3-methylphenyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one

8-bromo-6-(2,6-dichloro-3-methylphenyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one (PubChem CID 166160134) has the molecular formula C15H10BrCl2N3OS and a molecular weight of 431.14 g/mol. Its IUPAC name is 8-bromo-6-(2,6-dichloro-3-methylphenyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name8-bromo-6-(2,6-dichloro-3-methylphenyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
PubChem CID166160134
Molecular FormulaC15H10BrCl2N3OS
Molecular Weight431.14 g/mol
Exact Mass428.91
IUPAC Name8-bromo-6-(2,6-dichloro-3-methylphenyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
SMILESCSc1ncc2c(=O)n(-c3c(Cl)ccc(C)c3Cl)cc(Br)c2n1
InChIInChI=1S/C15H10BrCl2N3OS/c1-7-3-4-10(17)13(11(7)18)21-6-9(16)12-8(14(21)22)5-19-15(20-12)23-2/h3-6H,1-2H3
InChIKeyHECJUUWMVGBGSH-UHFFFAOYSA-N
XLogP4.88
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.14
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-(2,6-dichloro-3-methylphenyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 8-bromo-6-(2,6-dichloro-3-methylphenyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one (CID 166160134) is 8-bromo-6-(2,6-dichloro-3-methylphenyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 8-bromo-6-(2,6-dichloro-3-methylphenyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 8-bromo-6-(2,6-dichloro-3-methylphenyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one is CSc1ncc2c(=O)n(-c3c(Cl)ccc(C)c3Cl)cc(Br)c2n1.
What is the InChIKey of 8-bromo-6-(2,6-dichloro-3-methylphenyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The InChIKey is HECJUUWMVGBGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrCl2N3OS/c1-7-3-4-10(17)13(11(7)18)21-6-9(16)12-8(14(21)22)5-19-15(20-12)23-2/h3-6H,1-2H3.
What are the key properties of 8-bromo-6-(2,6-dichloro-3-methylphenyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
8-bromo-6-(2,6-dichloro-3-methylphenyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one has a molecular weight of 431.14 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-(2,6-dichloro-3-methylphenyl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 166160134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).