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

C22H21N5O3 — CID 23607405

IUPACN-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)cc1
InChIInChI=1S/C22H21N5O3/c1-14-18(12-15-6-4-3-5-7-15)20(29)27-22(23-14)25-21(26-27)24-19(28)13-16-8-10-17(30-2)11-9-16/h3-11H,12-13H2,1-2H3,(H2,23,24,25,26,28)
InChIKeyJHHIOMAWSKSMHQ-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.51
Rot. Bonds6

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

N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-(4-methoxyphenyl)acetamide (PubChem CID 23607405) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-(4-methoxyphenyl)acetamide
PubChem CID23607405
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)cc1
InChIInChI=1S/C22H21N5O3/c1-14-18(12-15-6-4-3-5-7-15)20(29)27-22(23-14)25-21(26-27)24-19(28)13-16-8-10-17(30-2)11-9-16/h3-11H,12-13H2,1-2H3,(H2,23,24,25,26,28)
InChIKeyJHHIOMAWSKSMHQ-UHFFFAOYSA-N
XLogP2.51
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide
CID 6485796
2-(4-methoxyphenyl)-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 23607375
6-benzyl-5-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23610774
2-amino-6-benzyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 620433
N-(5-methyl-7-oxo-6-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-pyridin-2-ylacetamide
CID 156586922
6-benzyl-2-[(2-methoxyanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 50748800
N-(2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-11-yl)-2-phenylacetamide
CID 6461169
N-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-phenylacetamide
CID 7693042
N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 53046227
N-(1-benzyl-2-oxo-3-pyridinyl)-2-(4-methoxyphenyl)acetamide
CID 71921771
N-(4-methoxyphenyl)-2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 138557372
N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 53046229

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)-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-(4-methoxyphenyl)acetamide (CID 23607405) is N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)cc1.
What is the InChIKey of N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-(4-methoxyphenyl)acetamide?
The InChIKey is JHHIOMAWSKSMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-14-18(12-15-6-4-3-5-7-15)20(29)27-22(23-14)25-21(26-27)24-19(28)13-16-8-10-17(30-2)11-9-16/h3-11H,12-13H2,1-2H3,(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)-2-(4-methoxyphenyl)acetamide?
N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-(4-methoxyphenyl)acetamide has a molecular weight of 403.44 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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)-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 23607405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).