5-amino-2-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C21H19N7O2 — CID 156863683

IUPAC5-amino-2-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccccc2)c(-c2ccnnc2)c2nn(CC34COC(C3)C4)c(=O)n12
InChIInChI=1S/C21H19N7O2/c22-19-25-17(13-4-2-1-3-5-13)16(14-6-7-23-24-10-14)18-26-27(20(29)28(18)19)11-21-8-15(9-21)30-12-21/h1-7,10,15H,8-9,11-12H2,(H2,22,25)
InChIKeyVAICMQGSFGSPAK-UHFFFAOYSA-N
MW401.43 g/mol
LogP1.78
Rot. Bonds4

About 5-amino-2-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-2-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863683) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 5-amino-2-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-2-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863683
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name5-amino-2-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccccc2)c(-c2ccnnc2)c2nn(CC34COC(C3)C4)c(=O)n12
InChIInChI=1S/C21H19N7O2/c22-19-25-17(13-4-2-1-3-5-13)16(14-6-7-23-24-10-14)18-26-27(20(29)28(18)19)11-21-8-15(9-21)30-12-21/h1-7,10,15H,8-9,11-12H2,(H2,22,25)
InChIKeyVAICMQGSFGSPAK-UHFFFAOYSA-N
XLogP1.78
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-amino-2-(oxolan-2-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 166760296
2-[[(2S)-oxolan-2-yl]methyl]-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 156821361
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-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-piperidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864193
5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864098
5-amino-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864060
5-amino-2-[(3-methyl-4-oxo-1H-azet-2-yl)methyl]-8-(6-oxo-1H-pyridin-3-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 166768979
tert-butyl (3S)-3-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylate
CID 166768019
(2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 166760167
ethyl N-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]carbamate
CID 156864062
(2S)-2-[[5-amino-8-(2-methyl-6-oxo-1H-pyridin-3-yl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylic acid
CID 166760233
5-amino-2-[(3,5-difluoro-2-pyridinyl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863708

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-2-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863683) is 5-amino-2-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-2-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-2-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Nc1nc(-c2ccccc2)c(-c2ccnnc2)c2nn(CC34COC(C3)C4)c(=O)n12.
What is the InChIKey of 5-amino-2-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is VAICMQGSFGSPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2/c22-19-25-17(13-4-2-1-3-5-13)16(14-6-7-23-24-10-14)18-26-27(20(29)28(18)19)11-21-8-15(9-21)30-12-21/h1-7,10,15H,8-9,11-12H2,(H2,22,25).
What are the key properties of 5-amino-2-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-2-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 401.43 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).