N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-3-chlorobenzamide

C16H16ClN7O — CID 90276764

IUPACN-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-3-chlorobenzamide
SMILESCc1ncc(Cn2cc(CNC(=O)c3cccc(Cl)c3)nn2)c(N)n1
InChIInChI=1S/C16H16ClN7O/c1-10-19-6-12(15(18)21-10)8-24-9-14(22-23-24)7-20-16(25)11-3-2-4-13(17)5-11/h2-6,9H,7-8H2,1H3,(H,20,25)(H2,18,19,21)
InChIKeyDCKCLSSMHMIOMY-UHFFFAOYSA-N
MW357.81 g/mol
LogP1.59
Rot. Bonds5

About N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-3-chlorobenzamide

N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-3-chlorobenzamide (PubChem CID 90276764) has the molecular formula C16H16ClN7O and a molecular weight of 357.81 g/mol. Its IUPAC name is N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-3-chlorobenzamide
PubChem CID90276764
Molecular FormulaC16H16ClN7O
Molecular Weight357.81 g/mol
Exact Mass357.11
IUPAC NameN-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-3-chlorobenzamide
SMILESCc1ncc(Cn2cc(CNC(=O)c3cccc(Cl)c3)nn2)c(N)n1
InChIInChI=1S/C16H16ClN7O/c1-10-19-6-12(15(18)21-10)8-24-9-14(22-23-24)7-20-16(25)11-3-2-4-13(17)5-11/h2-6,9H,7-8H2,1H3,(H,20,25)(H2,18,19,21)
InChIKeyDCKCLSSMHMIOMY-UHFFFAOYSA-N
XLogP1.59
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.81
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-3-chlorobenzamide?
The IUPAC name of N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-3-chlorobenzamide (CID 90276764) is N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-3-chlorobenzamide.
What is the SMILES notation for N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-3-chlorobenzamide?
The canonical SMILES for N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-3-chlorobenzamide is Cc1ncc(Cn2cc(CNC(=O)c3cccc(Cl)c3)nn2)c(N)n1.
What is the InChIKey of N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-3-chlorobenzamide?
The InChIKey is DCKCLSSMHMIOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN7O/c1-10-19-6-12(15(18)21-10)8-24-9-14(22-23-24)7-20-16(25)11-3-2-4-13(17)5-11/h2-6,9H,7-8H2,1H3,(H,20,25)(H2,18,19,21).
What are the key properties of N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-3-chlorobenzamide?
N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-3-chlorobenzamide has a molecular weight of 357.81 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-3-chlorobenzamide is sourced from PubChem (CID 90276764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).