4-[(1-methyl-2,4,6-trioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid

C16H13N3O5 — CID 22281874

IUPAC4-[(1-methyl-2,4,6-trioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid
SMILESCn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(=O)[nH]cc21
InChIInChI=1S/C16H13N3O5/c1-18-12-7-17-13(20)6-11(12)14(21)19(16(18)24)8-9-2-4-10(5-3-9)15(22)23/h2-7H,8H2,1H3,(H,17,20)(H,22,23)
InChIKeyLSNPHUXEEYQDMG-UHFFFAOYSA-N
MW327.30 g/mol
LogP0.14
Rot. Bonds3

About 4-[(1-methyl-2,4,6-trioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid

4-[(1-methyl-2,4,6-trioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid (PubChem CID 22281874) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is 4-[(1-methyl-2,4,6-trioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-methyl-2,4,6-trioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid
PubChem CID22281874
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name4-[(1-methyl-2,4,6-trioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid
SMILESCn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(=O)[nH]cc21
InChIInChI=1S/C16H13N3O5/c1-18-12-7-17-13(20)6-11(12)14(21)19(16(18)24)8-9-2-4-10(5-3-9)15(22)23/h2-7H,8H2,1H3,(H,17,20)(H,22,23)
InChIKeyLSNPHUXEEYQDMG-UHFFFAOYSA-N
XLogP0.14
TPSA114.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(1-methyl-2,4,6-trioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid with MolForge

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Related Compounds

4-[[1-methyl-2,4-dioxo-6-(2-phenylethynyl)quinazolin-3-yl]methyl]benzoic acid
CID 10223270
4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid
CID 43628513
1-methyl-3-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2,4-dioxoquinazoline-6-carboxylic acid
CID 91589765
methyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate
CID 59926336
3-benzyl-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10181036
4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid
CID 142105313
2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid
CID 70148537
4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid
CID 174458277
3-[2-[4-(diethylamino)phenyl]-2-oxoethyl]-1-methyl-2,4-dioxoquinazoline-6-carboxylic acid
CID 91224254
methyl 1-methyl-2,4-dioxo-3-(pyridin-3-ylmethyl)quinazoline-6-carboxylate
CID 174470959
4-[2-[6-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-1-methyl-2,4-dioxoquinazolin-3-yl]ethyl]benzoic acid
CID 174458249
4-[(1,6-dimethyl-2,4-dioxoquinazolin-3-yl)methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;ethane
CID 142859045

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-2,4,6-trioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid?
The IUPAC name of 4-[(1-methyl-2,4,6-trioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid (CID 22281874) is 4-[(1-methyl-2,4,6-trioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(1-methyl-2,4,6-trioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(1-methyl-2,4,6-trioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid is Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(=O)[nH]cc21.
What is the InChIKey of 4-[(1-methyl-2,4,6-trioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid?
The InChIKey is LSNPHUXEEYQDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c1-18-12-7-17-13(20)6-11(12)14(21)19(16(18)24)8-9-2-4-10(5-3-9)15(22)23/h2-7H,8H2,1H3,(H,17,20)(H,22,23).
What are the key properties of 4-[(1-methyl-2,4,6-trioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid?
4-[(1-methyl-2,4,6-trioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid has a molecular weight of 327.30 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-2,4,6-trioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 22281874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).