3-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]benzoic acid

C18H14N4O3 — CID 71060773

IUPAC3-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]benzoic acid
SMILESNc1ncc(-c2cccc(C(=O)O)c2)cc1C(=O)Nc1ccncc1
InChIInChI=1S/C18H14N4O3/c19-16-15(17(23)22-14-4-6-20-7-5-14)9-13(10-21-16)11-2-1-3-12(8-11)18(24)25/h1-10H,(H2,19,21)(H,24,25)(H,20,22,23)
InChIKeyKFYIPIUHUMDOFZ-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.68
Rot. Bonds4

About 3-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]benzoic acid

3-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]benzoic acid (PubChem CID 71060773) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 3-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]benzoic acid
PubChem CID71060773
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name3-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]benzoic acid
SMILESNc1ncc(-c2cccc(C(=O)O)c2)cc1C(=O)Nc1ccncc1
InChIInChI=1S/C18H14N4O3/c19-16-15(17(23)22-14-4-6-20-7-5-14)9-13(10-21-16)11-2-1-3-12(8-11)18(24)25/h1-10H,(H2,19,21)(H,24,25)(H,20,22,23)
InChIKeyKFYIPIUHUMDOFZ-UHFFFAOYSA-N
XLogP2.68
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
Anthranilic acid, N-(6-(2-aminopyrimidinyl))-
CID 35750
2-({2-[(4-Carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 698343
2-[[2-(3-Carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 4663984
2-{[2-(Cyclohexylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647248
2-({2-[(2-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647254
2-({2-[(3-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647255
2-({2-[(4-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647256
2-({2-[(3-Methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647257
2-({2-[(3-Fluoro-4-methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647258
2-[(2-{[3-(Trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzoic acid
CID 23647260

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 3-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]benzoic acid (CID 71060773) is 3-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 3-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]benzoic acid is Nc1ncc(-c2cccc(C(=O)O)c2)cc1C(=O)Nc1ccncc1.
What is the InChIKey of 3-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]benzoic acid?
The InChIKey is KFYIPIUHUMDOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c19-16-15(17(23)22-14-4-6-20-7-5-14)9-13(10-21-16)11-2-1-3-12(8-11)18(24)25/h1-10H,(H2,19,21)(H,24,25)(H,20,22,23).
What are the key properties of 3-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]benzoic acid?
3-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]benzoic acid has a molecular weight of 334.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 71060773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).