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

C25H20N4O3 — CID 59717155

IUPAC3-cyclopropyl-5-(4-ethynylanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESC#Cc1ccc(Nc2cc(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2ccccc2)cc1
InChIInChI=1S/C25H20N4O3/c1-3-16-9-11-17(12-10-16)26-20-15-21(30)27(2)23-22(20)24(31)29(19-13-14-19)25(32)28(23)18-7-5-4-6-8-18/h1,4-12,15,19,26H,13-14H2,2H3
InChIKeyJLOYYLJHJCWKSH-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.91
Rot. Bonds4

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

3-cyclopropyl-5-(4-ethynylanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 59717155) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is 3-cyclopropyl-5-(4-ethynylanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name3-cyclopropyl-5-(4-ethynylanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
PubChem CID59717155
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Name3-cyclopropyl-5-(4-ethynylanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESC#Cc1ccc(Nc2cc(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2ccccc2)cc1
InChIInChI=1S/C25H20N4O3/c1-3-16-9-11-17(12-10-16)26-20-15-21(30)27(2)23-22(20)24(31)29(19-13-14-19)25(32)28(23)18-7-5-4-6-8-18/h1,4-12,15,19,26H,13-14H2,2H3
InChIKeyJLOYYLJHJCWKSH-UHFFFAOYSA-N
XLogP2.91
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
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 3-cyclopropyl-5-(4-ethynylanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 3-cyclopropyl-5-(4-ethynylanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione (CID 59717155) is 3-cyclopropyl-5-(4-ethynylanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 3-cyclopropyl-5-(4-ethynylanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 3-cyclopropyl-5-(4-ethynylanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione is C#Cc1ccc(Nc2cc(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2ccccc2)cc1.
What is the InChIKey of 3-cyclopropyl-5-(4-ethynylanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is JLOYYLJHJCWKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-3-16-9-11-17(12-10-16)26-20-15-21(30)27(2)23-22(20)24(31)29(19-13-14-19)25(32)28(23)18-7-5-4-6-8-18/h1,4-12,15,19,26H,13-14H2,2H3.
What are the key properties of 3-cyclopropyl-5-(4-ethynylanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
3-cyclopropyl-5-(4-ethynylanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 424.46 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(4-ethynylanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 59717155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).