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

C21H19ClN6O3 — CID 45030171

IUPAC2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C21H19ClN6O3/c1-13-3-8-17(31-2)16(9-13)24-18(29)11-27-12-23-20-19(21(27)30)25-26-28(20)10-14-4-6-15(22)7-5-14/h3-9,12H,10-11H2,1-2H3,(H,24,29)
InChIKeyNACISLIXTPDRPC-UHFFFAOYSA-N
MW438.88 g/mol
LogP2.65
Rot. Bonds6

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

2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 45030171) has the molecular formula C21H19ClN6O3 and a molecular weight of 438.88 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methoxy-5-methylphenyl)acetamide
PubChem CID45030171
Molecular FormulaC21H19ClN6O3
Molecular Weight438.88 g/mol
Exact Mass438.12
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C21H19ClN6O3/c1-13-3-8-17(31-2)16(9-13)24-18(29)11-27-12-23-20-19(21(27)30)25-26-28(20)10-14-4-6-15(22)7-5-14/h3-9,12H,10-11H2,1-2H3,(H,24,29)
InChIKeyNACISLIXTPDRPC-UHFFFAOYSA-N
XLogP2.65
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030151
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 40998314
N-(3,4-dimethoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869384
2-[3-[(3-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4-dimethylphenyl)acetamide
CID 45030209
N-(2-chloro-4-methylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030296
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-methoxyphenyl)acetamide
CID 20869514
N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030190
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 51047492
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 40865088
6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869407
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 45030145
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide
CID 7111071

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methoxy-5-methylphenyl)acetamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methoxy-5-methylphenyl)acetamide (CID 45030171) is 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methoxy-5-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methoxy-5-methylphenyl)acetamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methoxy-5-methylphenyl)acetamide is COc1ccc(C)cc1NC(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methoxy-5-methylphenyl)acetamide?
The InChIKey is NACISLIXTPDRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O3/c1-13-3-8-17(31-2)16(9-13)24-18(29)11-27-12-23-20-19(21(27)30)25-26-28(20)10-14-4-6-15(22)7-5-14/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-(2-methoxy-5-methylphenyl)acetamide?
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 438.88 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 45030171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).