N-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

C21H20N6O4 — CID 45030397

IUPACN-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2cnc3c(nnn3-c3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C21H20N6O4/c1-30-16-7-3-14(4-8-16)11-22-18(28)12-26-13-23-20-19(21(26)29)24-25-27(20)15-5-9-17(31-2)10-6-15/h3-10,13H,11-12H2,1-2H3,(H,22,28)
InChIKeyHGEVNQZJAYOOTB-UHFFFAOYSA-N
MW420.43 g/mol
LogP1.31
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

N-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 45030397) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID45030397
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2cnc3c(nnn3-c3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C21H20N6O4/c1-30-16-7-3-14(4-8-16)11-22-18(28)12-26-13-23-20-19(21(26)29)24-25-27(20)15-5-9-17(31-2)10-6-15/h3-10,13H,11-12H2,1-2H3,(H,22,28)
InChIKeyHGEVNQZJAYOOTB-UHFFFAOYSA-N
XLogP1.31
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7111194
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 51047492
ethyl 4-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-3-oxobutanoate
CID 43935916
2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 20869733
N-(2,3-dimethylphenyl)-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869729
N-benzyl-2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 1433640
3-(4-chlorophenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 7476078
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7475997
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7476086
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 51981520
methyl 2-[7-oxo-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-6-yl]acetate
CID 7476151
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 40865276

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 45030397) is N-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is COc1ccc(CNC(=O)Cn2cnc3c(nnn3-c3ccc(OC)cc3)c2=O)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is HGEVNQZJAYOOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4/c1-30-16-7-3-14(4-8-16)11-22-18(28)12-26-13-23-20-19(21(26)29)24-25-27(20)15-5-9-17(31-2)10-6-15/h3-10,13H,11-12H2,1-2H3,(H,22,28).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 420.43 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 45030397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).