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

C17H14N4O2 — CID 56767951

IUPAC3-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1cc(Nc2cccc(C(=O)O)c2)nc(-c2ccncc2)n1
InChIInChI=1S/C17H14N4O2/c1-11-9-15(20-14-4-2-3-13(10-14)17(22)23)21-16(19-11)12-5-7-18-8-6-12/h2-10H,1H3,(H,22,23)(H,19,20,21)
InChIKeyRERFFCBKDNJRLA-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.29
Rot. Bonds4

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

3-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 56767951) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 3-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]benzoic acid
PubChem CID56767951
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name3-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1cc(Nc2cccc(C(=O)O)c2)nc(-c2ccncc2)n1
InChIInChI=1S/C17H14N4O2/c1-11-9-15(20-14-4-2-3-13(10-14)17(22)23)21-16(19-11)12-5-7-18-8-6-12/h2-10H,1H3,(H,22,23)(H,19,20,21)
InChIKeyRERFFCBKDNJRLA-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

3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194538
3-[[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194511
3-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]benzoic acid
CID 56767987
3-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194488
3-[[6-ethyl-2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzoic acid
CID 56767974
3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113194427
ethyl 3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]benzoate
CID 90353046
3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193482
1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112881688
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
3-[[2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194424

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]benzoic acid (CID 56767951) is 3-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]benzoic acid is Cc1cc(Nc2cccc(C(=O)O)c2)nc(-c2ccncc2)n1.
What is the InChIKey of 3-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is RERFFCBKDNJRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-11-9-15(20-14-4-2-3-13(10-14)17(22)23)21-16(19-11)12-5-7-18-8-6-12/h2-10H,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 3-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]benzoic acid?
3-[(6-methyl-2-pyridin-4-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-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 56767951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).