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

C24H26N6O4 — CID 40865276

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2cnc3c(nnn3-c3cc(C)cc(C)c3)c2=O)cc1OC
InChIInChI=1S/C24H26N6O4/c1-15-9-16(2)11-18(10-15)30-23-22(27-28-30)24(32)29(14-26-23)13-21(31)25-8-7-17-5-6-19(33-3)20(12-17)34-4/h5-6,9-12,14H,7-8,13H2,1-4H3,(H,25,31)
InChIKeyZKGNPVIABOYSNE-UHFFFAOYSA-N
MW462.51 g/mol
LogP1.97
Rot. Bonds8

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 40865276) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID40865276
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2cnc3c(nnn3-c3cc(C)cc(C)c3)c2=O)cc1OC
InChIInChI=1S/C24H26N6O4/c1-15-9-16(2)11-18(10-15)30-23-22(27-28-30)24(32)29(14-26-23)13-21(31)25-8-7-17-5-6-19(33-3)20(12-17)34-4/h5-6,9-12,14H,7-8,13H2,1-4H3,(H,25,31)
InChIKeyZKGNPVIABOYSNE-UHFFFAOYSA-N
XLogP1.97
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-tert-butyl-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7476454
2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-propylacetamide
CID 7476354
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 3237686
N-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030397
2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 16798495
2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide
CID 7159175
N-(3,4-dimethoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869384
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]acetamide
CID 20919823
2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 20869733
2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide
CID 7476478
N-[2-(4-chlorophenyl)ethyl]-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 55377627
N-(1,3-benzodioxol-5-yl)-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 16815746

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 40865276) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is COc1ccc(CCNC(=O)Cn2cnc3c(nnn3-c3cc(C)cc(C)c3)c2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is ZKGNPVIABOYSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-15-9-16(2)11-18(10-15)30-23-22(27-28-30)24(32)29(14-26-23)13-21(31)25-8-7-17-5-6-19(33-3)20(12-17)34-4/h5-6,9-12,14H,7-8,13H2,1-4H3,(H,25,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 462.51 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 40865276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).