4-(7-amino-6-cyano-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzoic acid

C17H13N5O4 — CID 102373727

IUPAC4-(7-amino-6-cyano-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzoic acid
SMILESCn1c(=O)c2c(-c3ccc(C(=O)O)cc3)c(C#N)c(N)nc2n(C)c1=O
InChIInChI=1S/C17H13N5O4/c1-21-14-12(15(23)22(2)17(21)26)11(10(7-18)13(19)20-14)8-3-5-9(6-4-8)16(24)25/h3-6H,1-2H3,(H2,19,20)(H,24,25)
InChIKeyUMHIQYMMLKOMHX-UHFFFAOYSA-N
MW351.32 g/mol
LogP0.45
Rot. Bonds2

About 4-(7-amino-6-cyano-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzoic acid

4-(7-amino-6-cyano-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzoic acid (PubChem CID 102373727) has the molecular formula C17H13N5O4 and a molecular weight of 351.32 g/mol. Its IUPAC name is 4-(7-amino-6-cyano-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(7-amino-6-cyano-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzoic acid
PubChem CID102373727
Molecular FormulaC17H13N5O4
Molecular Weight351.32 g/mol
Exact Mass351.10
IUPAC Name4-(7-amino-6-cyano-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzoic acid
SMILESCn1c(=O)c2c(-c3ccc(C(=O)O)cc3)c(C#N)c(N)nc2n(C)c1=O
InChIInChI=1S/C17H13N5O4/c1-21-14-12(15(23)22(2)17(21)26)11(10(7-18)13(19)20-14)8-3-5-9(6-4-8)16(24)25/h3-6H,1-2H3,(H2,19,20)(H,24,25)
InChIKeyUMHIQYMMLKOMHX-UHFFFAOYSA-N
XLogP0.45
TPSA144.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(7-amino-6-cyano-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzoic acid with MolForge

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Related Compounds

7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 20786963
13-amino-2,9,17-trioxo-15-phenyl-1,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene-14-carbonitrile
CID 11794207
4-(4-amino-6,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)benzoic acid
CID 155723166
methyl 4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-2-yl)benzoate
CID 4860599
5-(4-chlorophenyl)-1,3,7-trimethyl-6-nitropyrido[2,3-d]pyrimidine-2,4-dione
CID 102139568
prop-2-enyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 78363787
5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid
CID 54763675
2-methylpropyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 73485141
methyl 4-[2-amino-6-(4-chlorophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate
CID 3315540
3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3117016
7-amino-5-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 23476622
2-amino-5,6-dimethyl-4-(4-phenylphenyl)pyridine-3-carbonitrile
CID 4633808

Frequently Asked Questions

What is the IUPAC name of 4-(7-amino-6-cyano-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzoic acid?
The IUPAC name of 4-(7-amino-6-cyano-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzoic acid (CID 102373727) is 4-(7-amino-6-cyano-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzoic acid.
What is the SMILES notation for 4-(7-amino-6-cyano-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzoic acid?
The canonical SMILES for 4-(7-amino-6-cyano-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzoic acid is Cn1c(=O)c2c(-c3ccc(C(=O)O)cc3)c(C#N)c(N)nc2n(C)c1=O.
What is the InChIKey of 4-(7-amino-6-cyano-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzoic acid?
The InChIKey is UMHIQYMMLKOMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O4/c1-21-14-12(15(23)22(2)17(21)26)11(10(7-18)13(19)20-14)8-3-5-9(6-4-8)16(24)25/h3-6H,1-2H3,(H2,19,20)(H,24,25).
What are the key properties of 4-(7-amino-6-cyano-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzoic acid?
4-(7-amino-6-cyano-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzoic acid has a molecular weight of 351.32 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-amino-6-cyano-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzoic acid is sourced from PubChem (CID 102373727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).