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

C21H19ClN6O4 — CID 40998314

IUPAC2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)cc1OC
InChIInChI=1S/C21H19ClN6O4/c1-31-16-8-7-15(9-17(16)32-2)24-18(29)11-27-12-23-20-19(21(27)30)25-26-28(20)10-13-3-5-14(22)6-4-13/h3-9,12H,10-11H2,1-2H3,(H,24,29)
InChIKeyYXULMUIMRKVQQH-UHFFFAOYSA-N
MW454.87 g/mol
LogP2.35
Rot. Bonds7

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

2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 40998314) has the molecular formula C21H19ClN6O4 and a molecular weight of 454.87 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID40998314
Molecular FormulaC21H19ClN6O4
Molecular Weight454.87 g/mol
Exact Mass454.12
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)cc1OC
InChIInChI=1S/C21H19ClN6O4/c1-31-16-8-7-15(9-17(16)32-2)24-18(29)11-27-12-23-20-19(21(27)30)25-26-28(20)10-13-3-5-14(22)6-4-13/h3-9,12H,10-11H2,1-2H3,(H,24,29)
InChIKeyYXULMUIMRKVQQH-UHFFFAOYSA-N
XLogP2.35
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.87
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869384
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-methoxyphenyl)acetamide
CID 20869514
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 45030171
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 45030145
N-(3,4-dimethoxyphenyl)-2-[3-[(2-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030127
N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030190
N-(4-methylphenyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869366
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 51047492
N-(2-chloro-4-methylphenyl)-2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030151
N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869421
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 45030338
N-(4-ethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869418

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3,4-dimethoxyphenyl)acetamide (CID 40998314) is 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)cc1OC.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is YXULMUIMRKVQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O4/c1-31-16-8-7-15(9-17(16)32-2)24-18(29)11-27-12-23-20-19(21(27)30)25-26-28(20)10-13-3-5-14(22)6-4-13/h3-9,12H,10-11H2,1-2H3,(H,24,29).
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3,4-dimethoxyphenyl)acetamide?
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 454.87 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 40998314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).