N-(1,3-benzodioxol-5-yl)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

C21H18N6O4 — CID 16815746

IUPACN-(1,3-benzodioxol-5-yl)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCc1cc(C)cc(-n2nnc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCO5)cnc32)c1
InChIInChI=1S/C21H18N6O4/c1-12-5-13(2)7-15(6-12)27-20-19(24-25-27)21(29)26(10-22-20)9-18(28)23-14-3-4-16-17(8-14)31-11-30-16/h3-8,10H,9,11H2,1-2H3,(H,23,28)
InChIKeyCGHKQFRBPAQJAG-UHFFFAOYSA-N
MW418.41 g/mol
LogP1.96
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 16815746) has the molecular formula C21H18N6O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID16815746
Molecular FormulaC21H18N6O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCc1cc(C)cc(-n2nnc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCO5)cnc32)c1
InChIInChI=1S/C21H18N6O4/c1-12-5-13(2)7-15(6-12)27-20-19(24-25-27)21(29)26(10-22-20)9-18(28)23-14-3-4-16-17(8-14)31-11-30-16/h3-8,10H,9,11H2,1-2H3,(H,23,28)
InChIKeyCGHKQFRBPAQJAG-UHFFFAOYSA-N
XLogP1.96
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide
CID 7476478
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869612
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 7111154
2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7159357
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 30693957
N-(1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 53086674
N-(1,3-benzodioxol-5-yl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 3237029
N-(1,3-benzodioxol-5-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 7163340
N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 44826502
N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869538
N-(5-methyl-1,2-oxazol-3-yl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 7111159
N-(4-acetylphenyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 7111137

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 16815746) is N-(1,3-benzodioxol-5-yl)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is Cc1cc(C)cc(-n2nnc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCO5)cnc32)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is CGHKQFRBPAQJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4/c1-12-5-13(2)7-15(6-12)27-20-19(24-25-27)21(29)26(10-22-20)9-18(28)23-14-3-4-16-17(8-14)31-11-30-16/h3-8,10H,9,11H2,1-2H3,(H,23,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 418.41 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 16815746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).