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

C22H20N8O3 — CID 156863819

IUPAC5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4nonc4C)nc23)cc(CO)n1
InChIInChI=1S/C22H20N8O3/c1-12-8-15(9-16(11-31)24-12)18-19(14-6-4-3-5-7-14)25-21(23)30-20(18)26-29(22(30)32)10-17-13(2)27-33-28-17/h3-9,31H,10-11H2,1-2H3,(H2,23,25)
InChIKeyKYASYEGIIDZDNX-UHFFFAOYSA-N
MW444.46 g/mol
LogP1.74
Rot. Bonds5

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

5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863819) has the molecular formula C22H20N8O3 and a molecular weight of 444.46 g/mol. Its IUPAC name is 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863819
Molecular FormulaC22H20N8O3
Molecular Weight444.46 g/mol
Exact Mass444.17
IUPAC Name5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4nonc4C)nc23)cc(CO)n1
InChIInChI=1S/C22H20N8O3/c1-12-8-15(9-16(11-31)24-12)18-19(14-6-4-3-5-7-14)25-21(23)30-20(18)26-29(22(30)32)10-17-13(2)27-33-28-17/h3-9,31H,10-11H2,1-2H3,(H2,23,25)
InChIKeyKYASYEGIIDZDNX-UHFFFAOYSA-N
XLogP1.74
TPSA150.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863819) is 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4nonc4C)nc23)cc(CO)n1.
What is the InChIKey of 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is KYASYEGIIDZDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O3/c1-12-8-15(9-16(11-31)24-12)18-19(14-6-4-3-5-7-14)25-21(23)30-20(18)26-29(22(30)32)10-17-13(2)27-33-28-17/h3-9,31H,10-11H2,1-2H3,(H2,23,25).
What are the key properties of 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 444.46 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).