1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C25H27N3OS — CID 22509120

IUPAC1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1ccc(CN2CN(C)C3=C(CN(CC#Cc4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C25H27N3OS/c1-26-19-28(17-21-10-12-22(30-2)13-11-21)25(29)23-18-27(16-14-24(23)26)15-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13H,14-19H2,1-2H3
InChIKeyYULQIEXHRMGGAT-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.65
Rot. Bonds4

About 1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 22509120) has the molecular formula C25H27N3OS and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID22509120
Molecular FormulaC25H27N3OS
Molecular Weight417.58 g/mol
Exact Mass417.19
IUPAC Name1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1ccc(CN2CN(C)C3=C(CN(CC#Cc4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C25H27N3OS/c1-26-19-28(17-21-10-12-22(30-2)13-11-21)25(29)23-18-27(16-14-24(23)26)15-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13H,14-19H2,1-2H3
InChIKeyYULQIEXHRMGGAT-UHFFFAOYSA-N
XLogP3.65
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 22509120) is 1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CSc1ccc(CN2CN(C)C3=C(CN(CC#Cc4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of 1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is YULQIEXHRMGGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3OS/c1-26-19-28(17-21-10-12-22(30-2)13-11-21)25(29)23-18-27(16-14-24(23)26)15-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13H,14-19H2,1-2H3.
What are the key properties of 1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 417.58 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 22509120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).