4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzoic acid

C26H23FN4O5 — CID 126537779

IUPAC4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzoic acid
SMILESCc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4ccc(C(=O)O)cc4)c3c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C26H23FN4O5/c1-13-4-11-19(18(27)12-13)28-22-20-21(14(2)23(32)29(22)3)30(16-7-5-15(6-8-16)25(34)35)26(36)31(24(20)33)17-9-10-17/h4-8,11-12,17,28H,9-10H2,1-3H3,(H,34,35)
InChIKeyCVLYGELIUBDULL-UHFFFAOYSA-N
MW490.49 g/mol
LogP3.38
Rot. Bonds5

About 4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzoic acid

4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzoic acid (PubChem CID 126537779) has the molecular formula C26H23FN4O5 and a molecular weight of 490.49 g/mol. Its IUPAC name is 4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzoic acid
PubChem CID126537779
Molecular FormulaC26H23FN4O5
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC Name4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzoic acid
SMILESCc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4ccc(C(=O)O)cc4)c3c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C26H23FN4O5/c1-13-4-11-19(18(27)12-13)28-22-20-21(14(2)23(32)29(22)3)30(16-7-5-15(6-8-16)25(34)35)26(36)31(24(20)33)17-9-10-17/h4-8,11-12,17,28H,9-10H2,1-3H3,(H,34,35)
InChIKeyCVLYGELIUBDULL-UHFFFAOYSA-N
XLogP3.38
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzoic acid?
The IUPAC name of 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) is 4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzoic acid is Cc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4ccc(C(=O)O)cc4)c3c(C)c(=O)n2C)c(F)c1.
What is the InChIKey of 4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzoic acid?
The InChIKey is CVLYGELIUBDULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O5/c1-13-4-11-19(18(27)12-13)28-22-20-21(14(2)23(32)29(22)3)30(16-7-5-15(6-8-16)25(34)35)26(36)31(24(20)33)17-9-10-17/h4-8,11-12,17,28H,9-10H2,1-3H3,(H,34,35).
What are the key properties of 4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzoic acid?
4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzoic acid has a molecular weight of 490.49 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzoic acid is sourced from PubChem (CID 126537779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).