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

C25H23ClN4O3 — CID 59717252

IUPAC5-(4-chloroanilino)-3-cyclopentyl-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCn1c(=O)cc(Nc2ccc(Cl)cc2)c2c(=O)n(C3CCCC3)c(=O)n(-c3ccccc3)c21
InChIInChI=1S/C25H23ClN4O3/c1-28-21(31)15-20(27-17-13-11-16(26)12-14-17)22-23(28)29(18-7-3-2-4-8-18)25(33)30(24(22)32)19-9-5-6-10-19/h2-4,7-8,11-15,19,27H,5-6,9-10H2,1H3
InChIKeyIUFQJEAIVNALMS-UHFFFAOYSA-N
MW462.94 g/mol
LogP4.36
Rot. Bonds4

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

5-(4-chloroanilino)-3-cyclopentyl-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 59717252) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is 5-(4-chloroanilino)-3-cyclopentyl-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-(4-chloroanilino)-3-cyclopentyl-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
PubChem CID59717252
Molecular FormulaC25H23ClN4O3
Molecular Weight462.94 g/mol
Exact Mass462.15
IUPAC Name5-(4-chloroanilino)-3-cyclopentyl-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCn1c(=O)cc(Nc2ccc(Cl)cc2)c2c(=O)n(C3CCCC3)c(=O)n(-c3ccccc3)c21
InChIInChI=1S/C25H23ClN4O3/c1-28-21(31)15-20(27-17-13-11-16(26)12-14-17)22-23(28)29(18-7-3-2-4-8-18)25(33)30(24(22)32)19-9-5-6-10-19/h2-4,7-8,11-15,19,27H,5-6,9-10H2,1H3
InChIKeyIUFQJEAIVNALMS-UHFFFAOYSA-N
XLogP4.36
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloroanilino)-3-cyclopentyl-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-(4-chloroanilino)-3-cyclopentyl-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione (CID 59717252) is 5-(4-chloroanilino)-3-cyclopentyl-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-(4-chloroanilino)-3-cyclopentyl-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-(4-chloroanilino)-3-cyclopentyl-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione is Cn1c(=O)cc(Nc2ccc(Cl)cc2)c2c(=O)n(C3CCCC3)c(=O)n(-c3ccccc3)c21.
What is the InChIKey of 5-(4-chloroanilino)-3-cyclopentyl-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is IUFQJEAIVNALMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c1-28-21(31)15-20(27-17-13-11-16(26)12-14-17)22-23(28)29(18-7-3-2-4-8-18)25(33)30(24(22)32)19-9-5-6-10-19/h2-4,7-8,11-15,19,27H,5-6,9-10H2,1H3.
What are the key properties of 5-(4-chloroanilino)-3-cyclopentyl-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
5-(4-chloroanilino)-3-cyclopentyl-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 462.94 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloroanilino)-3-cyclopentyl-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 59717252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).