5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C18H16N6O2 — CID 156863813

IUPAC5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)[nH]nc23)cc(C)n1
InChIInChI=1S/C18H16N6O2/c1-10-8-12(9-13(20-10)26-2)14-15(11-6-4-3-5-7-11)21-17(19)24-16(14)22-23-18(24)25/h3-9H,1-2H3,(H2,19,21)(H,23,25)
InChIKeyMYSVOFSYEMAEGP-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.05
Rot. Bonds3

About 5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863813) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863813
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)[nH]nc23)cc(C)n1
InChIInChI=1S/C18H16N6O2/c1-10-8-12(9-13(20-10)26-2)14-15(11-6-4-3-5-7-11)21-17(19)24-16(14)22-23-18(24)25/h3-9H,1-2H3,(H2,19,21)(H,23,25)
InChIKeyMYSVOFSYEMAEGP-UHFFFAOYSA-N
XLogP2.05
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863813) is 5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is COc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)[nH]nc23)cc(C)n1.
What is the InChIKey of 5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is MYSVOFSYEMAEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2/c1-10-8-12(9-13(20-10)26-2)14-15(11-6-4-3-5-7-11)21-17(19)24-16(14)22-23-18(24)25/h3-9H,1-2H3,(H2,19,21)(H,23,25).
What are the key properties of 5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 348.37 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-7-phenyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).