3-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzoic acid

C13H13N3O3 — CID 66320083

IUPAC3-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzoic acid
SMILESCOc1cc(NCc2cccc(C(=O)O)c2)ncn1
InChIInChI=1S/C13H13N3O3/c1-19-12-6-11(15-8-16-12)14-7-9-3-2-4-10(5-9)13(17)18/h2-6,8H,7H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyVRRIDMIMRBAAJR-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.80
Rot. Bonds5

About 3-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzoic acid

3-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzoic acid (PubChem CID 66320083) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzoic acid
PubChem CID66320083
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name3-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzoic acid
SMILESCOc1cc(NCc2cccc(C(=O)O)c2)ncn1
InChIInChI=1S/C13H13N3O3/c1-19-12-6-11(15-8-16-12)14-7-9-3-2-4-10(5-9)13(17)18/h2-6,8H,7H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyVRRIDMIMRBAAJR-UHFFFAOYSA-N
XLogP1.80
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(6-methoxypyrimidin-4-yl)amino]methyl]-N-methylbenzamide
CID 50983438
3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 108778302
N-[(3-bromophenyl)methyl]-6-methoxypyrimidin-4-amine
CID 66327634
4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]benzoic acid
CID 66319401
N-[(3,4-difluorophenyl)methyl]-6-methoxypyrimidin-4-amine
CID 66327229
3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537
2-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]benzoic acid
CID 66318514
3-[(2-ethoxyanilino)methyl]benzoic acid
CID 82096099
3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 103230071
3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 108778315
3-[[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid
CID 108778309
N-[(3-bromophenyl)methyl]-6-ethoxypyrimidin-4-amine
CID 66329969

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzoic acid (CID 66320083) is 3-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzoic acid is COc1cc(NCc2cccc(C(=O)O)c2)ncn1.
What is the InChIKey of 3-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzoic acid?
The InChIKey is VRRIDMIMRBAAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-19-12-6-11(15-8-16-12)14-7-9-3-2-4-10(5-9)13(17)18/h2-6,8H,7H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 3-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzoic acid?
3-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzoic acid has a molecular weight of 259.27 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 66320083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).