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

C14H12N4O2 — CID 107542874

IUPAC3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzoic acid
SMILESCc1cc(C#N)nc(NCc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H12N4O2/c1-9-5-12(7-15)18-14(17-9)16-8-10-3-2-4-11(6-10)13(19)20/h2-6H,8H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyHHYMAFRNBUSWQA-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.97
Rot. Bonds4

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

3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzoic acid (PubChem CID 107542874) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzoic acid
PubChem CID107542874
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzoic acid
SMILESCc1cc(C#N)nc(NCc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H12N4O2/c1-9-5-12(7-15)18-14(17-9)16-8-10-3-2-4-11(6-10)13(19)20/h2-6H,8H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyHHYMAFRNBUSWQA-UHFFFAOYSA-N
XLogP1.97
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzoic acid with MolForge

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Related Compounds

6-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbonitrile
CID 107543356
3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzenesulfonamide
CID 100670807
5-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]pyridine-2-carboxylic acid
CID 107543116
3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113194427
3-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid
CID 63757309
3-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2,2-dimethylpropanamide
CID 106277189
3-[(3,4-dicyanoanilino)methyl]benzoic acid
CID 107791372
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 28914266
2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-methylbutanoic acid
CID 107543089
3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 108778315
1-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 107543146
3-[(2,4,5-trimethylanilino)methyl]benzoic acid
CID 115221774

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzoic acid (CID 107542874) is 3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzoic acid is Cc1cc(C#N)nc(NCc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzoic acid?
The InChIKey is HHYMAFRNBUSWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-9-5-12(7-15)18-14(17-9)16-8-10-3-2-4-11(6-10)13(19)20/h2-6H,8H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzoic acid?
3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzoic acid has a molecular weight of 268.28 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 107542874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).