3-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]benzoic acid

C17H14N4O2 — CID 56767987

IUPAC3-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1nc(Nc2cccc(C(=O)O)c2)cc(-c2cccnc2)n1
InChIInChI=1S/C17H14N4O2/c1-11-19-15(13-5-3-7-18-10-13)9-16(20-11)21-14-6-2-4-12(8-14)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)
InChIKeyJSFHEFGZJLLGQO-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.29
Rot. Bonds4

About 3-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]benzoic acid

3-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 56767987) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 3-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]benzoic acid
PubChem CID56767987
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name3-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1nc(Nc2cccc(C(=O)O)c2)cc(-c2cccnc2)n1
InChIInChI=1S/C17H14N4O2/c1-11-19-15(13-5-3-7-18-10-13)9-16(20-11)21-14-6-2-4-12(8-14)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)
InChIKeyJSFHEFGZJLLGQO-UHFFFAOYSA-N
XLogP3.29
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]benzoic acid
CID 56767917
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 108797154
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797307
N-(3-acetamidophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808442
N-(4-acetamidophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797118
2-methyl-N-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidin-4-amine
CID 3590842
3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193459
3-[[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193456
N-(2-acetamidoethyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808500
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-N-(6-methyl-2-pyridinyl)benzamide
CID 108808501
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193381
N-(2-bromophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808430

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]benzoic acid (CID 56767987) is 3-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]benzoic acid is Cc1nc(Nc2cccc(C(=O)O)c2)cc(-c2cccnc2)n1.
What is the InChIKey of 3-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is JSFHEFGZJLLGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-11-19-15(13-5-3-7-18-10-13)9-16(20-11)21-14-6-2-4-12(8-14)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 3-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]benzoic acid?
3-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 306.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 56767987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).