3-cyclopropyl-8-methyl-5-(4-methylsulfanylanilino)-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione

C24H22N4O3S — CID 59717337

IUPAC3-cyclopropyl-8-methyl-5-(4-methylsulfanylanilino)-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCSc1ccc(Nc2cc(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2ccccc2)cc1
InChIInChI=1S/C24H22N4O3S/c1-26-20(29)14-19(25-15-8-12-18(32-2)13-9-15)21-22(26)27(16-6-4-3-5-7-16)24(31)28(23(21)30)17-10-11-17/h3-9,12-14,17,25H,10-11H2,1-2H3
InChIKeyDVJGOFKJZHEZGS-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.65
Rot. Bonds5

About 3-cyclopropyl-8-methyl-5-(4-methylsulfanylanilino)-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione

3-cyclopropyl-8-methyl-5-(4-methylsulfanylanilino)-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 59717337) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-cyclopropyl-8-methyl-5-(4-methylsulfanylanilino)-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name3-cyclopropyl-8-methyl-5-(4-methylsulfanylanilino)-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
PubChem CID59717337
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name3-cyclopropyl-8-methyl-5-(4-methylsulfanylanilino)-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCSc1ccc(Nc2cc(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2ccccc2)cc1
InChIInChI=1S/C24H22N4O3S/c1-26-20(29)14-19(25-15-8-12-18(32-2)13-9-15)21-22(26)27(16-6-4-3-5-7-16)24(31)28(23(21)30)17-10-11-17/h3-9,12-14,17,25H,10-11H2,1-2H3
InChIKeyDVJGOFKJZHEZGS-UHFFFAOYSA-N
XLogP3.65
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-8-methyl-5-(4-methylsulfanylanilino)-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 3-cyclopropyl-8-methyl-5-(4-methylsulfanylanilino)-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione (CID 59717337) is 3-cyclopropyl-8-methyl-5-(4-methylsulfanylanilino)-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 3-cyclopropyl-8-methyl-5-(4-methylsulfanylanilino)-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 3-cyclopropyl-8-methyl-5-(4-methylsulfanylanilino)-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione is CSc1ccc(Nc2cc(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2ccccc2)cc1.
What is the InChIKey of 3-cyclopropyl-8-methyl-5-(4-methylsulfanylanilino)-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is DVJGOFKJZHEZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-26-20(29)14-19(25-15-8-12-18(32-2)13-9-15)21-22(26)27(16-6-4-3-5-7-16)24(31)28(23(21)30)17-10-11-17/h3-9,12-14,17,25H,10-11H2,1-2H3.
What are the key properties of 3-cyclopropyl-8-methyl-5-(4-methylsulfanylanilino)-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
3-cyclopropyl-8-methyl-5-(4-methylsulfanylanilino)-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 446.53 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-8-methyl-5-(4-methylsulfanylanilino)-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 59717337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).