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

C25H25N3O4S — CID 22509161

IUPAC1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
SMILESCn1c2c(c(=O)n(Cc3ccc(S(C)(=O)=O)cc3)c1=O)CN(CC#Cc1ccccc1)CC2
InChIInChI=1S/C25H25N3O4S/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(13-11-20)33(2,31)32/h3-5,7-8,10-13H,14-18H2,1-2H3
InChIKeyZZSALYGUDCRCSK-UHFFFAOYSA-N
MW463.56 g/mol
LogP1.41
Rot. Bonds4

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

1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 22509161) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 1-methyl-3-[(4-methylsulfonylphenyl)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-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
PubChem CID22509161
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
SMILESCn1c2c(c(=O)n(Cc3ccc(S(C)(=O)=O)cc3)c1=O)CN(CC#Cc1ccccc1)CC2
InChIInChI=1S/C25H25N3O4S/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(13-11-20)33(2,31)32/h3-5,7-8,10-13H,14-18H2,1-2H3
InChIKeyZZSALYGUDCRCSK-UHFFFAOYSA-N
XLogP1.41
TPSA81.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methylsulfonylphenyl)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-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione (CID 22509161) is 1-methyl-3-[(4-methylsulfonylphenyl)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-methylsulfonylphenyl)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-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione is Cn1c2c(c(=O)n(Cc3ccc(S(C)(=O)=O)cc3)c1=O)CN(CC#Cc1ccccc1)CC2.
What is the InChIKey of 1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione?
The InChIKey is ZZSALYGUDCRCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/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(13-11-20)33(2,31)32/h3-5,7-8,10-13H,14-18H2,1-2H3.
What are the key properties of 1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione?
1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 463.56 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4-methylsulfonylphenyl)methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 22509161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).