3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione

C25H23FN4O3 — CID 126538399

IUPAC3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione
SMILESCc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4ccccc4)c3c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C25H23FN4O3/c1-14-9-12-19(18(26)13-14)27-22-20-21(15(2)23(31)28(22)3)29(16-7-5-4-6-8-16)25(33)30(24(20)32)17-10-11-17/h4-9,12-13,17,27H,10-11H2,1-3H3
InChIKeyMAOBVKGRLWMREF-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.69
Rot. Bonds4

About 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione

3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione (PubChem CID 126538399) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione
PubChem CID126538399
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione
SMILESCc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4ccccc4)c3c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C25H23FN4O3/c1-14-9-12-19(18(26)13-14)27-22-20-21(15(2)23(31)28(22)3)29(16-7-5-4-6-8-16)25(33)30(24(20)32)17-10-11-17/h4-9,12-13,17,27H,10-11H2,1-3H3
InChIKeyMAOBVKGRLWMREF-UHFFFAOYSA-N
XLogP3.69
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione with MolForge

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Related Compounds

4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzoic acid
CID 126537779
[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
N-acetyl-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
CID 126538316
N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide
CID 162531511
N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylsulfonylacetamide
CID 126537845
2-bromo-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
CID 170418326
N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 170396455
3-cyclopropyl-1-[3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidine
CID 170115179
N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-(dimethylamino)acetamide
CID 145309639
3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione
CID 166081049
1-[3-(azetidin-1-yl)phenyl]-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione
CID 71738498
N-[4-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanesulfonamide
CID 59717416

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione (CID 126538399) is 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione is Cc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4ccccc4)c3c(C)c(=O)n2C)c(F)c1.
What is the InChIKey of 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione?
The InChIKey is MAOBVKGRLWMREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-14-9-12-19(18(26)13-14)27-22-20-21(15(2)23(31)28(22)3)29(16-7-5-4-6-8-16)25(33)30(24(20)32)17-10-11-17/h4-9,12-13,17,27H,10-11H2,1-3H3.
What are the key properties of 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione?
3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione has a molecular weight of 446.48 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 126538399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).