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

C25H23FN4O3 — CID 59717406

IUPAC3-cyclopropyl-5-[4-(2-fluoroethyl)anilino]-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCn1c(=O)cc(Nc2ccc(CCF)cc2)c2c(=O)n(C3CC3)c(=O)n(-c3ccccc3)c21
InChIInChI=1S/C25H23FN4O3/c1-28-21(31)15-20(27-17-9-7-16(8-10-17)13-14-26)22-23(28)29(18-5-3-2-4-6-18)25(33)30(24(22)32)19-11-12-19/h2-10,15,19,27H,11-14H2,1H3
InChIKeyJQMMULGLNDOSQF-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.44
Rot. Bonds6

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

3-cyclopropyl-5-[4-(2-fluoroethyl)anilino]-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 59717406) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-cyclopropyl-5-[4-(2-fluoroethyl)anilino]-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name3-cyclopropyl-5-[4-(2-fluoroethyl)anilino]-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
PubChem CID59717406
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name3-cyclopropyl-5-[4-(2-fluoroethyl)anilino]-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCn1c(=O)cc(Nc2ccc(CCF)cc2)c2c(=O)n(C3CC3)c(=O)n(-c3ccccc3)c21
InChIInChI=1S/C25H23FN4O3/c1-28-21(31)15-20(27-17-9-7-16(8-10-17)13-14-26)22-23(28)29(18-5-3-2-4-6-18)25(33)30(24(22)32)19-11-12-19/h2-10,15,19,27H,11-14H2,1H3
InChIKeyJQMMULGLNDOSQF-UHFFFAOYSA-N
XLogP3.44
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[4-(2-fluoroethyl)anilino]-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 3-cyclopropyl-5-[4-(2-fluoroethyl)anilino]-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione (CID 59717406) is 3-cyclopropyl-5-[4-(2-fluoroethyl)anilino]-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 3-cyclopropyl-5-[4-(2-fluoroethyl)anilino]-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 3-cyclopropyl-5-[4-(2-fluoroethyl)anilino]-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione is Cn1c(=O)cc(Nc2ccc(CCF)cc2)c2c(=O)n(C3CC3)c(=O)n(-c3ccccc3)c21.
What is the InChIKey of 3-cyclopropyl-5-[4-(2-fluoroethyl)anilino]-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is JQMMULGLNDOSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-28-21(31)15-20(27-17-9-7-16(8-10-17)13-14-26)22-23(28)29(18-5-3-2-4-6-18)25(33)30(24(22)32)19-11-12-19/h2-10,15,19,27H,11-14H2,1H3.
What are the key properties of 3-cyclopropyl-5-[4-(2-fluoroethyl)anilino]-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
3-cyclopropyl-5-[4-(2-fluoroethyl)anilino]-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 446.48 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[4-(2-fluoroethyl)anilino]-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 59717406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).