5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

C22H23N6O3+ — CID 166760279

IUPAC5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCn1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(C[C@H]4CCCO4)nc23)ccc1=O
InChIInChI=1S/C22H22N6O3/c1-26-12-15(9-10-17(26)29)18-19(14-6-3-2-4-7-14)24-21(23)28-20(18)25-27(22(28)30)13-16-8-5-11-31-16/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H2,23,24)/p+1/t16-/m1/s1
InChIKeyALUNIKGLDAGZOB-MRXNPFEDSA-O
MW419.47 g/mol
LogP1.10
Rot. Bonds4

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

5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (PubChem CID 166760279) has the molecular formula C22H23N6O3+ and a molecular weight of 419.47 g/mol. Its IUPAC name is 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.

Molecular Properties

Compound Name5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
PubChem CID166760279
Molecular FormulaC22H23N6O3+
Molecular Weight419.47 g/mol
Exact Mass419.18
IUPAC Name5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCn1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(C[C@H]4CCCO4)nc23)ccc1=O
InChIInChI=1S/C22H22N6O3/c1-26-12-15(9-10-17(26)29)18-19(14-6-3-2-4-7-14)24-21(23)28-20(18)25-27(22(28)30)13-16-8-5-11-31-16/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H2,23,24)/p+1/t16-/m1/s1
InChIKeyALUNIKGLDAGZOB-MRXNPFEDSA-O
XLogP1.10
TPSA110.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
CID 166760160
5-amino-2-[[(2R,3R)-3-methyloxolan-2-yl]methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863761
5-amino-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
CID 166760171
5-amino-2-(oxolan-2-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 166760296
5,7-dimethyl-2-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95095149
5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[3-hydroxy-2-(hydroxymethyl)propyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
CID 166760318
5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-fluoro-6-methoxy-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
CID 166760587
5-amino-8-(2-chloro-6-methyl-4-pyridinyl)-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
CID 166760546
5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(7-methyl-1H-indazol-5-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
CID 166760577
2-amino-3-(oxolan-2-ylmethyl)-5,5-diphenylimidazol-4-one
CID 25063272
3-(difluoromethyl)-1-(oxolan-2-ylmethyl)-5-phenylpyrazole
CID 167764143
N-[[(2S)-oxolan-2-yl]methyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 51373175

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The IUPAC name of 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (CID 166760279) is 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.
What is the SMILES notation for 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The canonical SMILES for 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is Cn1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(C[C@H]4CCCO4)nc23)ccc1=O.
What is the InChIKey of 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The InChIKey is ALUNIKGLDAGZOB-MRXNPFEDSA-O. The full InChI is InChI=1S/C22H22N6O3/c1-26-12-15(9-10-17(26)29)18-19(14-6-3-2-4-7-14)24-21(23)28-20(18)25-27(22(28)30)13-16-8-5-11-31-16/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H2,23,24)/p+1/t16-/m1/s1.
What are the key properties of 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one has a molecular weight of 419.47 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is sourced from PubChem (CID 166760279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).