2-(4-benzyl-6-methyl-1,3,5-triazin-2-yl)acetic acid

C13H13N3O2 — CID 82477973

IUPAC2-(4-benzyl-6-methyl-1,3,5-triazin-2-yl)acetic acid
SMILESCc1nc(CC(=O)O)nc(Cc2ccccc2)n1
InChIInChI=1S/C13H13N3O2/c1-9-14-11(7-10-5-3-2-4-6-10)16-12(15-9)8-13(17)18/h2-6H,7-8H2,1H3,(H,17,18)
InChIKeyVYGMHMPKNMCLNO-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.40
Rot. Bonds4

About 2-(4-benzyl-6-methyl-1,3,5-triazin-2-yl)acetic acid

2-(4-benzyl-6-methyl-1,3,5-triazin-2-yl)acetic acid (PubChem CID 82477973) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-(4-benzyl-6-methyl-1,3,5-triazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-benzyl-6-methyl-1,3,5-triazin-2-yl)acetic acid
PubChem CID82477973
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-(4-benzyl-6-methyl-1,3,5-triazin-2-yl)acetic acid
SMILESCc1nc(CC(=O)O)nc(Cc2ccccc2)n1
InChIInChI=1S/C13H13N3O2/c1-9-14-11(7-10-5-3-2-4-6-10)16-12(15-9)8-13(17)18/h2-6H,7-8H2,1H3,(H,17,18)
InChIKeyVYGMHMPKNMCLNO-UHFFFAOYSA-N
XLogP1.40
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-benzyl-6-methyl-1,3,5-triazin-2-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-4,6-dimethyl-1,3,5-triazine
CID 118594943
2-benzyl-6-methylpyrimidine-4-carboxylic acid
CID 62746068
2-benzyl-4-methyl-1,3,5-triazine
CID 76608302
2-[2-[(3-hydroxyphenyl)methyl]-4,6-dimethylpyrimidin-5-yl]acetic acid
CID 115070018
2-[4-methyl-6-(4-propylphenyl)-1,3,5-triazin-2-yl]acetic acid
CID 82488332
2-[2-[(4-methoxyphenyl)methyl]-4,6-dimethylpyrimidin-5-yl]acetic acid
CID 61373629
naphthalene;2-phenylacetic acid
CID 174965541
tris(2-phenylacetic acid);rhodium
CID 11168112
2-phenylacetic acid;dihydrate
CID 168967514
2-phenylacetic acid;silver
CID 50912513
copper 2-phenylacetic acid
CID 54609410
(2-benzyl-4,6-dimethylpyrimidin-5-yl)methanamine
CID 28916465

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-6-methyl-1,3,5-triazin-2-yl)acetic acid?
The IUPAC name of 2-(4-benzyl-6-methyl-1,3,5-triazin-2-yl)acetic acid (CID 82477973) is 2-(4-benzyl-6-methyl-1,3,5-triazin-2-yl)acetic acid.
What is the SMILES notation for 2-(4-benzyl-6-methyl-1,3,5-triazin-2-yl)acetic acid?
The canonical SMILES for 2-(4-benzyl-6-methyl-1,3,5-triazin-2-yl)acetic acid is Cc1nc(CC(=O)O)nc(Cc2ccccc2)n1.
What is the InChIKey of 2-(4-benzyl-6-methyl-1,3,5-triazin-2-yl)acetic acid?
The InChIKey is VYGMHMPKNMCLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9-14-11(7-10-5-3-2-4-6-10)16-12(15-9)8-13(17)18/h2-6H,7-8H2,1H3,(H,17,18).
What are the key properties of 2-(4-benzyl-6-methyl-1,3,5-triazin-2-yl)acetic acid?
2-(4-benzyl-6-methyl-1,3,5-triazin-2-yl)acetic acid has a molecular weight of 243.27 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-6-methyl-1,3,5-triazin-2-yl)acetic acid is sourced from PubChem (CID 82477973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).