5-(3-aminoanilino)-3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione

C25H24FN5O3 — CID 177144822

IUPAC5-(3-aminoanilino)-3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCc1ccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4cccc(N)c4)c(C)c(=O)n(C)c32)c(F)c1
InChIInChI=1S/C25H24FN5O3/c1-13-7-10-19(18(26)11-13)31-22-20(24(33)30(25(31)34)17-8-9-17)21(14(2)23(32)29(22)3)28-16-6-4-5-15(27)12-16/h4-7,10-12,17,28H,8-9,27H2,1-3H3
InChIKeyHLHVHIUHDNIAHA-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.27
Rot. Bonds4

About 5-(3-aminoanilino)-3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione

5-(3-aminoanilino)-3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 177144822) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is 5-(3-aminoanilino)-3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-(3-aminoanilino)-3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
PubChem CID177144822
Molecular FormulaC25H24FN5O3
Molecular Weight461.50 g/mol
Exact Mass461.19
IUPAC Name5-(3-aminoanilino)-3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCc1ccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4cccc(N)c4)c(C)c(=O)n(C)c32)c(F)c1
InChIInChI=1S/C25H24FN5O3/c1-13-7-10-19(18(26)11-13)31-22-20(24(33)30(25(31)34)17-8-9-17)21(14(2)23(32)29(22)3)28-16-6-4-5-15(27)12-16/h4-7,10-12,17,28H,8-9,27H2,1-3H3
InChIKeyHLHVHIUHDNIAHA-UHFFFAOYSA-N
XLogP3.27
TPSA104.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]anilino]acetamide
CID 145027541
3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-[2-methyl-3-(methylsulfamoylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione
CID 166081161
1-(2-fluoro-4-methylphenyl)-3,6,8-trimethyl-5-[3-(methylsulfanylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione
CID 143152782
N-(3-aminophenyl)acetamide;N-[3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]acetamide;[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] 4-methylbenzenesulfonate;methane
CID 160800004
3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-sulfanylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 177144816
3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 143152648
[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] hypoiodite
CID 166081012
3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-5-[2-fluoro-3-(methylsulfamoylamino)phenoxy]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 170386815
tert-butyl 3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]azetidine-1-carboxylate;ethane
CID 166080841
[3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 172793747
[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamic acid
CID 155000549
3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione
CID 126538399

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoanilino)-3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-(3-aminoanilino)-3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione (CID 177144822) is 5-(3-aminoanilino)-3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-(3-aminoanilino)-3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-(3-aminoanilino)-3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione is Cc1ccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4cccc(N)c4)c(C)c(=O)n(C)c32)c(F)c1.
What is the InChIKey of 5-(3-aminoanilino)-3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is HLHVHIUHDNIAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3/c1-13-7-10-19(18(26)11-13)31-22-20(24(33)30(25(31)34)17-8-9-17)21(14(2)23(32)29(22)3)28-16-6-4-5-15(27)12-16/h4-7,10-12,17,28H,8-9,27H2,1-3H3.
What are the key properties of 5-(3-aminoanilino)-3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
5-(3-aminoanilino)-3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 461.50 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoanilino)-3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 177144822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).