5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C22H19N7O2 — CID 156863858

IUPAC5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4cocn4)nc23)cc(C)n1
InChIInChI=1S/C22H19N7O2/c1-13-8-16(9-14(2)25-13)18-19(15-6-4-3-5-7-15)26-21(23)29-20(18)27-28(22(29)30)10-17-11-31-12-24-17/h3-9,11-12H,10H2,1-2H3,(H2,23,26)
InChIKeyYVFJQGAFZPZEBO-UHFFFAOYSA-N
MW413.44 g/mol
LogP2.86
Rot. Bonds4

About 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863858) has the molecular formula C22H19N7O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863858
Molecular FormulaC22H19N7O2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4cocn4)nc23)cc(C)n1
InChIInChI=1S/C22H19N7O2/c1-13-8-16(9-14(2)25-13)18-19(15-6-4-3-5-7-15)26-21(23)29-20(18)27-28(22(29)30)10-17-11-31-12-24-17/h3-9,11-12H,10H2,1-2H3,(H2,23,26)
InChIKeyYVFJQGAFZPZEBO-UHFFFAOYSA-N
XLogP2.86
TPSA117.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863858) is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4cocn4)nc23)cc(C)n1.
What is the InChIKey of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is YVFJQGAFZPZEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2/c1-13-8-16(9-14(2)25-13)18-19(15-6-4-3-5-7-15)26-21(23)29-20(18)27-28(22(29)30)10-17-11-31-12-24-17/h3-9,11-12H,10H2,1-2H3,(H2,23,26).
What are the key properties of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 413.44 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-(1,3-oxazol-4-ylmethyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).