N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide

C17H17N5O4 — CID 92612949

IUPACN-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
SMILESCc1nc2nc[nH]n2c(=O)c1CC(=O)Nc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C17H17N5O4/c1-9-11(15(24)22-16(20-9)18-8-19-22)7-14(23)21-10-4-5-12-13(6-10)26-17(2,3)25-12/h4-6,8H,7H2,1-3H3,(H,21,23)(H,18,19,20)
InChIKeyWWJWVUWYVZMOBA-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.41
Rot. Bonds3

About N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide

N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide (PubChem CID 92612949) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
PubChem CID92612949
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC NameN-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
SMILESCc1nc2nc[nH]n2c(=O)c1CC(=O)Nc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C17H17N5O4/c1-9-11(15(24)22-16(20-9)18-8-19-22)7-14(23)21-10-4-5-12-13(6-10)26-17(2,3)25-12/h4-6,8H,7H2,1-3H3,(H,21,23)(H,18,19,20)
InChIKeyWWJWVUWYVZMOBA-UHFFFAOYSA-N
XLogP1.41
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-hydroxyphenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
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CID 20863875
N-(4-methoxyphenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 46255790
N-[4-[2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]phenyl]-3,3-dimethylbutanamide
CID 71873975
N-[(S)-(3-methoxyphenyl)-phenylmethyl]-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 92604345
3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]propanamide
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CID 91640715
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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
The IUPAC name of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide (CID 92612949) is N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
The canonical SMILES for N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide is Cc1nc2nc[nH]n2c(=O)c1CC(=O)Nc1ccc2c(c1)OC(C)(C)O2.
What is the InChIKey of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
The InChIKey is WWJWVUWYVZMOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-9-11(15(24)22-16(20-9)18-8-19-22)7-14(23)21-10-4-5-12-13(6-10)26-17(2,3)25-12/h4-6,8H,7H2,1-3H3,(H,21,23)(H,18,19,20).
What are the key properties of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide has a molecular weight of 355.35 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 92612949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).