3-benzyl-6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one

C19H22N6O2 — CID 7111068

IUPAC3-benzyl-6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCC1CCN(C(=O)Cn2cnc3c(nnn3Cc3ccccc3)c2=O)CC1
InChIInChI=1S/C19H22N6O2/c1-14-7-9-23(10-8-14)16(26)12-24-13-20-18-17(19(24)27)21-22-25(18)11-15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3
InChIKeyIXWXELYNQABUFS-UHFFFAOYSA-N
MW366.43 g/mol
LogP1.29
Rot. Bonds4

About 3-benzyl-6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one

3-benzyl-6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 7111068) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-benzyl-6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID7111068
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name3-benzyl-6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCC1CCN(C(=O)Cn2cnc3c(nnn3Cc3ccccc3)c2=O)CC1
InChIInChI=1S/C19H22N6O2/c1-14-7-9-23(10-8-14)16(26)12-24-13-20-18-17(19(24)27)21-22-25(18)11-15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3
InChIKeyIXWXELYNQABUFS-UHFFFAOYSA-N
XLogP1.29
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one
CID 561455
6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 5310015
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide
CID 7111071
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(2-fluorophenyl)acetamide
CID 7111072
3-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869504
benzyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
CID 3238318
2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide
CID 7159175
3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 2813775
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 7118874
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 45030338
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 24686254
N-(4-methylphenyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869366

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one (CID 7111068) is 3-benzyl-6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one is CC1CCN(C(=O)Cn2cnc3c(nnn3Cc3ccccc3)c2=O)CC1.
What is the InChIKey of 3-benzyl-6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is IXWXELYNQABUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-14-7-9-23(10-8-14)16(26)12-24-13-20-18-17(19(24)27)21-22-25(18)11-15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3.
What are the key properties of 3-benzyl-6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
3-benzyl-6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 366.43 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7111068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).