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

C15H17ClN6O2 — CID 118594592

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-2-[methoxymethyl(methyl)amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOCN(C)c1nc2n(Cc3ccc(Cl)nc3)c(C)cc(=O)n2n1
InChIInChI=1S/C15H17ClN6O2/c1-10-6-13(23)22-15(18-14(19-22)20(2)9-24-3)21(10)8-11-4-5-12(16)17-7-11/h4-7H,8-9H2,1-3H3
InChIKeySIIPWAHCALVFPW-UHFFFAOYSA-N
MW348.79 g/mol
LogP1.34
Rot. Bonds5

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

4-[(6-chloro-3-pyridinyl)methyl]-2-[methoxymethyl(methyl)amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594592) has the molecular formula C15H17ClN6O2 and a molecular weight of 348.79 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-2-[methoxymethyl(methyl)amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-2-[methoxymethyl(methyl)amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118594592
Molecular FormulaC15H17ClN6O2
Molecular Weight348.79 g/mol
Exact Mass348.11
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-2-[methoxymethyl(methyl)amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOCN(C)c1nc2n(Cc3ccc(Cl)nc3)c(C)cc(=O)n2n1
InChIInChI=1S/C15H17ClN6O2/c1-10-6-13(23)22-15(18-14(19-22)20(2)9-24-3)21(10)8-11-4-5-12(16)17-7-11/h4-7H,8-9H2,1-3H3
InChIKeySIIPWAHCALVFPW-UHFFFAOYSA-N
XLogP1.34
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 51.34
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-2-[methoxymethyl(methyl)amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-2-[methoxymethyl(methyl)amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118594592) is 4-[(6-chloro-3-pyridinyl)methyl]-2-[methoxymethyl(methyl)amino]-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-[methoxymethyl(methyl)amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-2-[methoxymethyl(methyl)amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COCN(C)c1nc2n(Cc3ccc(Cl)nc3)c(C)cc(=O)n2n1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-2-[methoxymethyl(methyl)amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SIIPWAHCALVFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6O2/c1-10-6-13(23)22-15(18-14(19-22)20(2)9-24-3)21(10)8-11-4-5-12(16)17-7-11/h4-7H,8-9H2,1-3H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-2-[methoxymethyl(methyl)amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
4-[(6-chloro-3-pyridinyl)methyl]-2-[methoxymethyl(methyl)amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 348.79 g/mol, XLogP of 1.34, 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-[methoxymethyl(methyl)amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).