6-[(4-methoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C16H19N3O2S — CID 24926922

IUPAC6-[(4-methoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc1C
InChIInChI=1S/C16H19N3O2S/c1-10-7-11(3-4-14(10)21-2)8-19-6-5-13-12(9-19)15(20)18-16(22)17-13/h3-4,7H,5-6,8-9H2,1-2H3,(H2,17,18,20,22)
InChIKeyHLQNMHVFTAFZOP-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.31
Rot. Bonds3

About 6-[(4-methoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(4-methoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24926922) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 6-[(4-methoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-methoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24926922
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name6-[(4-methoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc1C
InChIInChI=1S/C16H19N3O2S/c1-10-7-11(3-4-14(10)21-2)8-19-6-5-13-12(9-19)15(20)18-16(22)17-13/h3-4,7H,5-6,8-9H2,1-2H3,(H2,17,18,20,22)
InChIKeyHLQNMHVFTAFZOP-UHFFFAOYSA-N
XLogP2.31
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-methoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24926922) is 6-[(4-methoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-methoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-methoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc1C.
What is the InChIKey of 6-[(4-methoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is HLQNMHVFTAFZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-10-7-11(3-4-14(10)21-2)8-19-6-5-13-12(9-19)15(20)18-16(22)17-13/h3-4,7H,5-6,8-9H2,1-2H3,(H2,17,18,20,22).
What are the key properties of 6-[(4-methoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-methoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 317.41 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24926922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).