2-butylsulfanyl-6-methyl-8H-pyrido[2,3-d]pyrimidin-7-one

C12H15N3OS — CID 59286757

IUPAC2-butylsulfanyl-6-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCCCCSc1ncc2cc(C)c(=O)[nH]c2n1
InChIInChI=1S/C12H15N3OS/c1-3-4-5-17-12-13-7-9-6-8(2)11(16)14-10(9)15-12/h6-7H,3-5H2,1-2H3,(H,13,14,15,16)
InChIKeyWRSZSSWFEUMNRH-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.52
Rot. Bonds4

About 2-butylsulfanyl-6-methyl-8H-pyrido[2,3-d]pyrimidin-7-one

2-butylsulfanyl-6-methyl-8H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 59286757) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-butylsulfanyl-6-methyl-8H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-butylsulfanyl-6-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID59286757
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name2-butylsulfanyl-6-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCCCCSc1ncc2cc(C)c(=O)[nH]c2n1
InChIInChI=1S/C12H15N3OS/c1-3-4-5-17-12-13-7-9-6-8(2)11(16)14-10(9)15-12/h6-7H,3-5H2,1-2H3,(H,13,14,15,16)
InChIKeyWRSZSSWFEUMNRH-UHFFFAOYSA-N
XLogP2.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-6-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-butylsulfanyl-6-methyl-8H-pyrido[2,3-d]pyrimidin-7-one (CID 59286757) is 2-butylsulfanyl-6-methyl-8H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-butylsulfanyl-6-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-butylsulfanyl-6-methyl-8H-pyrido[2,3-d]pyrimidin-7-one is CCCCSc1ncc2cc(C)c(=O)[nH]c2n1.
What is the InChIKey of 2-butylsulfanyl-6-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is WRSZSSWFEUMNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-3-4-5-17-12-13-7-9-6-8(2)11(16)14-10(9)15-12/h6-7H,3-5H2,1-2H3,(H,13,14,15,16).
What are the key properties of 2-butylsulfanyl-6-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?
2-butylsulfanyl-6-methyl-8H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 249.34 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-6-methyl-8H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 59286757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).