1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione

C25H25N3O2S — CID 22509073

IUPAC1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
SMILESCSc1ccc(Cn2c(=O)c3c(n(C)c2=O)CCN(CC#Cc2ccccc2)C3)cc1
InChIInChI=1S/C25H25N3O2S/c1-26-23-14-16-27(15-6-9-19-7-4-3-5-8-19)18-22(23)24(29)28(25(26)30)17-20-10-12-21(31-2)13-11-20/h3-5,7-8,10-13H,14-18H2,1-2H3
InChIKeyOEAANHATGLMCMR-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.73
Rot. Bonds4

About 1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione

1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 22509073) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
PubChem CID22509073
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
SMILESCSc1ccc(Cn2c(=O)c3c(n(C)c2=O)CCN(CC#Cc2ccccc2)C3)cc1
InChIInChI=1S/C25H25N3O2S/c1-26-23-14-16-27(15-6-9-19-7-4-3-5-8-19)18-22(23)24(29)28(25(26)30)17-20-10-12-21(31-2)13-11-20/h3-5,7-8,10-13H,14-18H2,1-2H3
InChIKeyOEAANHATGLMCMR-UHFFFAOYSA-N
XLogP2.73
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione (CID 22509073) is 1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione is CSc1ccc(Cn2c(=O)c3c(n(C)c2=O)CCN(CC#Cc2ccccc2)C3)cc1.
What is the InChIKey of 1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione?
The InChIKey is OEAANHATGLMCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-26-23-14-16-27(15-6-9-19-7-4-3-5-8-19)18-22(23)24(29)28(25(26)30)17-20-10-12-21(31-2)13-11-20/h3-5,7-8,10-13H,14-18H2,1-2H3.
What are the key properties of 1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione?
1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 431.56 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4-methylsulfanylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 22509073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).