N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3,4-dimethoxybenzamide

C22H21N5O4 — CID 7342961

IUPACN-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)cc1OC
InChIInChI=1S/C22H21N5O4/c1-13-16(11-14-7-5-4-6-8-14)20(29)27-22(23-13)25-21(26-27)24-19(28)15-9-10-17(30-2)18(12-15)31-3/h4-10,12H,11H2,1-3H3,(H2,23,24,25,26,28)
InChIKeyJXAKXNAJHYKCIZ-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.59
Rot. Bonds6

About N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3,4-dimethoxybenzamide

N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3,4-dimethoxybenzamide (PubChem CID 7342961) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3,4-dimethoxybenzamide
PubChem CID7342961
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC NameN-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)cc1OC
InChIInChI=1S/C22H21N5O4/c1-13-16(11-14-7-5-4-6-8-14)20(29)27-22(23-13)25-21(26-27)24-19(28)15-9-10-17(30-2)18(12-15)31-3/h4-10,12H,11H2,1-3H3,(H2,23,24,25,26,28)
InChIKeyJXAKXNAJHYKCIZ-UHFFFAOYSA-N
XLogP2.59
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3,4-dimethoxybenzamide?
The IUPAC name of N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3,4-dimethoxybenzamide (CID 7342961) is N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3,4-dimethoxybenzamide.
What is the SMILES notation for N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3,4-dimethoxybenzamide?
The canonical SMILES for N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)cc1OC.
What is the InChIKey of N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3,4-dimethoxybenzamide?
The InChIKey is JXAKXNAJHYKCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-13-16(11-14-7-5-4-6-8-14)20(29)27-22(23-13)25-21(26-27)24-19(28)15-9-10-17(30-2)18(12-15)31-3/h4-10,12H,11H2,1-3H3,(H2,23,24,25,26,28).
What are the key properties of N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3,4-dimethoxybenzamide?
N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3,4-dimethoxybenzamide has a molecular weight of 419.44 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3,4-dimethoxybenzamide is sourced from PubChem (CID 7342961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).