N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

C25H27N5O5 — CID 51363551

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
SMILESCOc1ccc(-c2cc3nn(CC(=O)NCCc4ccc(OC)c(OC)c4)c(=O)n3c(C)n2)cc1
InChIInChI=1S/C25H27N5O5/c1-16-27-20(18-6-8-19(33-2)9-7-18)14-23-28-29(25(32)30(16)23)15-24(31)26-12-11-17-5-10-21(34-3)22(13-17)35-4/h5-10,13-14H,11-12,15H2,1-4H3,(H,26,31)
InChIKeyRMXAYUALTYTYPR-UHFFFAOYSA-N
MW477.52 g/mol
LogP2.25
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (PubChem CID 51363551) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
PubChem CID51363551
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
SMILESCOc1ccc(-c2cc3nn(CC(=O)NCCc4ccc(OC)c(OC)c4)c(=O)n3c(C)n2)cc1
InChIInChI=1S/C25H27N5O5/c1-16-27-20(18-6-8-19(33-2)9-7-18)14-23-28-29(25(32)30(16)23)15-24(31)26-12-11-17-5-10-21(34-3)22(13-17)35-4/h5-10,13-14H,11-12,15H2,1-4H3,(H,26,31)
InChIKeyRMXAYUALTYTYPR-UHFFFAOYSA-N
XLogP2.25
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-methylbutyl)acetamide
CID 50927013
N-[(3-bromophenyl)methyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 51369857
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885044
N-[(3-methoxyphenyl)methyl]-2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 50927047
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 6620516
N-cyclohexyl-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 51363548
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906172
N-(2-chloro-4-methylphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 51363572
N-(4-bromo-3-methylphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 50927031
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)triazol-1-yl]acetamide
CID 166272884
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 121050274
N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-bis(4-methoxyphenyl)pyrazole-5-carboxamide
CID 5224331

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (CID 51363551) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is COc1ccc(-c2cc3nn(CC(=O)NCCc4ccc(OC)c(OC)c4)c(=O)n3c(C)n2)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?
The InChIKey is RMXAYUALTYTYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-16-27-20(18-6-8-19(33-2)9-7-18)14-23-28-29(25(32)30(16)23)15-24(31)26-12-11-17-5-10-21(34-3)22(13-17)35-4/h5-10,13-14H,11-12,15H2,1-4H3,(H,26,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide has a molecular weight of 477.52 g/mol, XLogP of 2.25, 9 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-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 51363551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).