[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl benzoate

C16H16N6O2 — CID 155532388

IUPAC[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl benzoate
SMILESCc1ncc(Cn2cc(COC(=O)c3ccccc3)nn2)c(N)n1
InChIInChI=1S/C16H16N6O2/c1-11-18-7-13(15(17)19-11)8-22-9-14(20-21-22)10-24-16(23)12-5-3-2-4-6-12/h2-7,9H,8,10H2,1H3,(H2,17,18,19)
InChIKeyVPTLVEMOQVXDQE-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.36
Rot. Bonds5

About [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl benzoate

[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl benzoate (PubChem CID 155532388) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl benzoate
PubChem CID155532388
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl benzoate
SMILESCc1ncc(Cn2cc(COC(=O)c3ccccc3)nn2)c(N)n1
InChIInChI=1S/C16H16N6O2/c1-11-18-7-13(15(17)19-11)8-22-9-14(20-21-22)10-24-16(23)12-5-3-2-4-6-12/h2-7,9H,8,10H2,1H3,(H2,17,18,19)
InChIKeyVPTLVEMOQVXDQE-UHFFFAOYSA-N
XLogP1.36
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl benzoate (CID 155532388) is [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl benzoate is Cc1ncc(Cn2cc(COC(=O)c3ccccc3)nn2)c(N)n1.
What is the InChIKey of [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl benzoate?
The InChIKey is VPTLVEMOQVXDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-11-18-7-13(15(17)19-11)8-22-9-14(20-21-22)10-24-16(23)12-5-3-2-4-6-12/h2-7,9H,8,10H2,1H3,(H2,17,18,19).
What are the key properties of [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl benzoate?
[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl benzoate has a molecular weight of 324.34 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl benzoate is sourced from PubChem (CID 155532388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).