4-[(6-chloro-3-pyridinyl)methyl]-2-(methoxymethoxy)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C14H14ClN5O3 — CID 118589452

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-2-(methoxymethoxy)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOCOc1nc2n(Cc3ccc(Cl)nc3)c(C)cc(=O)n2n1
InChIInChI=1S/C14H14ClN5O3/c1-9-5-12(21)20-14(17-13(18-20)23-8-22-2)19(9)7-10-3-4-11(15)16-6-10/h3-6H,7-8H2,1-2H3
InChIKeyOXYXXDMEGLXUIM-UHFFFAOYSA-N
MW335.75 g/mol
LogP1.28
Rot. Bonds5

About 4-[(6-chloro-3-pyridinyl)methyl]-2-(methoxymethoxy)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

4-[(6-chloro-3-pyridinyl)methyl]-2-(methoxymethoxy)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118589452) has the molecular formula C14H14ClN5O3 and a molecular weight of 335.75 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-2-(methoxymethoxy)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-2-(methoxymethoxy)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118589452
Molecular FormulaC14H14ClN5O3
Molecular Weight335.75 g/mol
Exact Mass335.08
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-2-(methoxymethoxy)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOCOc1nc2n(Cc3ccc(Cl)nc3)c(C)cc(=O)n2n1
InChIInChI=1S/C14H14ClN5O3/c1-9-5-12(21)20-14(17-13(18-20)23-8-22-2)19(9)7-10-3-4-11(15)16-6-10/h3-6H,7-8H2,1-2H3
InChIKeyOXYXXDMEGLXUIM-UHFFFAOYSA-N
XLogP1.28
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[(6-chloro-3-pyridinyl)methyl]-2-(methoxymethoxy)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 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 4-[(6-chloro-3-pyridinyl)methyl]-2-(methoxymethoxy)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-2-(methoxymethoxy)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118589452) is 4-[(6-chloro-3-pyridinyl)methyl]-2-(methoxymethoxy)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-2-(methoxymethoxy)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-2-(methoxymethoxy)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COCOc1nc2n(Cc3ccc(Cl)nc3)c(C)cc(=O)n2n1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-2-(methoxymethoxy)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OXYXXDMEGLXUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O3/c1-9-5-12(21)20-14(17-13(18-20)23-8-22-2)19(9)7-10-3-4-11(15)16-6-10/h3-6H,7-8H2,1-2H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-2-(methoxymethoxy)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
4-[(6-chloro-3-pyridinyl)methyl]-2-(methoxymethoxy)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 335.75 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-2-(methoxymethoxy)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118589452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).