3-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid

C17H15N5O2 — CID 113193062

IUPAC3-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2cc(NCc3ccccn3)ncn2)c1
InChIInChI=1S/C17H15N5O2/c23-17(24)12-4-3-6-13(8-12)22-16-9-15(20-11-21-16)19-10-14-5-1-2-7-18-14/h1-9,11H,10H2,(H,23,24)(H2,19,20,21,22)
InChIKeyDPUMSJIVPUHSSO-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.93
Rot. Bonds6

About 3-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid

3-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193062) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113193062
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name3-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2cc(NCc3ccccn3)ncn2)c1
InChIInChI=1S/C17H15N5O2/c23-17(24)12-4-3-6-13(8-12)22-16-9-15(20-11-21-16)19-10-14-5-1-2-7-18-14/h1-9,11H,10H2,(H,23,24)(H2,19,20,21,22)
InChIKeyDPUMSJIVPUHSSO-UHFFFAOYSA-N
XLogP2.93
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(3,5-dichlorophenyl)-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
CID 112860699
3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193173
ethyl 4-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112860689
4-N-(4-bromophenyl)-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
CID 112860644
3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193145
methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112860978
3-[[6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193183
N,N-dimethyl-3-(pyridin-2-ylmethylamino)benzamide
CID 43725442
2-methyl-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid
CID 113378528
2-chloro-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid
CID 43343491
N-(pyridin-2-ylmethyl)-3-(pyrimidin-2-ylamino)benzamide
CID 31860864
N-benzyl-6-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109346632

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid (CID 113193062) is 3-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2cc(NCc3ccccn3)ncn2)c1.
What is the InChIKey of 3-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is DPUMSJIVPUHSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c23-17(24)12-4-3-6-13(8-12)22-16-9-15(20-11-21-16)19-10-14-5-1-2-7-18-14/h1-9,11H,10H2,(H,23,24)(H2,19,20,21,22).
What are the key properties of 3-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid?
3-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 321.34 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).