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

C21H19ClN6O3 — CID 45030296

IUPACN-(2-chloro-4-methylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCOc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(C)cc4Cl)cnc32)c1
InChIInChI=1S/C21H19ClN6O3/c1-13-6-7-17(16(22)8-13)24-18(29)11-27-12-23-20-19(21(27)30)25-26-28(20)10-14-4-3-5-15(9-14)31-2/h3-9,12H,10-11H2,1-2H3,(H,24,29)
InChIKeyQVUUIFZZQSRLTA-UHFFFAOYSA-N
MW438.88 g/mol
LogP2.65
Rot. Bonds6

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

N-(2-chloro-4-methylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 45030296) has the molecular formula C21H19ClN6O3 and a molecular weight of 438.88 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID45030296
Molecular FormulaC21H19ClN6O3
Molecular Weight438.88 g/mol
Exact Mass438.12
IUPAC NameN-(2-chloro-4-methylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCOc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(C)cc4Cl)cnc32)c1
InChIInChI=1S/C21H19ClN6O3/c1-13-6-7-17(16(22)8-13)24-18(29)11-27-12-23-20-19(21(27)30)25-26-28(20)10-14-4-3-5-15(9-14)31-2/h3-9,12H,10-11H2,1-2H3,(H,24,29)
InChIKeyQVUUIFZZQSRLTA-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-[(3-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4-dimethylphenyl)acetamide
CID 45030209
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-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(4-methylphenyl)acetamide
CID 7111071
N-(3,4-dimethoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869384
N-(4-methylphenyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869366
N-(4-methoxyphenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030057
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(2-fluorophenyl)acetamide
CID 7111072
N-(2-fluorophenyl)-2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030361
N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030190
N-(4-fluoro-2-methylphenyl)-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030090

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 45030296) is N-(2-chloro-4-methylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(C)cc4Cl)cnc32)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is QVUUIFZZQSRLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O3/c1-13-6-7-17(16(22)8-13)24-18(29)11-27-12-23-20-19(21(27)30)25-26-28(20)10-14-4-3-5-15(9-14)31-2/h3-9,12H,10-11H2,1-2H3,(H,24,29).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(2-chloro-4-methylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]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 N-(2-chloro-4-methylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 45030296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).