3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid

C13H12ClN3O2 — CID 108778315

IUPAC3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid
SMILESCc1nc(Cl)cc(NCc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C13H12ClN3O2/c1-8-16-11(14)6-12(17-8)15-7-9-3-2-4-10(5-9)13(18)19/h2-6H,7H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyQTVPSTQJVYMEGG-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.75
Rot. Bonds4

About 3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid

3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid (PubChem CID 108778315) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid
PubChem CID108778315
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid
SMILESCc1nc(Cl)cc(NCc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C13H12ClN3O2/c1-8-16-11(14)6-12(17-8)15-7-9-3-2-4-10(5-9)13(18)19/h2-6H,7H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyQTVPSTQJVYMEGG-UHFFFAOYSA-N
XLogP2.75
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid
CID 108778309
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193381
3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193390
2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carboxylic acid
CID 43343670
3-[[(6-carbamoyl-2-pyridinyl)amino]methyl]benzoic acid
CID 64588943
3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid
CID 108778334
3-[(2,4,6-trichloroanilino)methyl]benzoic acid
CID 103236893
3-[(2,4,5-trimethylanilino)methyl]benzoic acid
CID 115221774
4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid
CID 18388121
methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate
CID 87562356
3-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzoic acid
CID 66320083
3-[[(2-chloroquinazolin-4-yl)amino]methyl]benzoic acid
CID 173357452

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid (CID 108778315) is 3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid is Cc1nc(Cl)cc(NCc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid?
The InChIKey is QTVPSTQJVYMEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-8-16-11(14)6-12(17-8)15-7-9-3-2-4-10(5-9)13(18)19/h2-6H,7H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid?
3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid has a molecular weight of 277.71 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 108778315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).