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

C21H25N5O2 — CID 50750664

IUPACN-benzyl-2-(2-cyclohexyl-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetamide
SMILESCc1cc(=O)n2nc(C3CCCCC3)nc2n1CC(=O)NCc1ccccc1
InChIInChI=1S/C21H25N5O2/c1-15-12-19(28)26-21(23-20(24-26)17-10-6-3-7-11-17)25(15)14-18(27)22-13-16-8-4-2-5-9-16/h2,4-5,8-9,12,17H,3,6-7,10-11,13-14H2,1H3,(H,22,27)
InChIKeyTVOQOOFJSDFDDJ-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.56
Rot. Bonds5

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

N-benzyl-2-(2-cyclohexyl-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetamide (PubChem CID 50750664) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-benzyl-2-(2-cyclohexyl-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(2-cyclohexyl-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetamide
PubChem CID50750664
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC NameN-benzyl-2-(2-cyclohexyl-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetamide
SMILESCc1cc(=O)n2nc(C3CCCCC3)nc2n1CC(=O)NCc1ccccc1
InChIInChI=1S/C21H25N5O2/c1-15-12-19(28)26-21(23-20(24-26)17-10-6-3-7-11-17)25(15)14-18(27)22-13-16-8-4-2-5-9-16/h2,4-5,8-9,12,17H,3,6-7,10-11,13-14H2,1H3,(H,22,27)
InChIKeyTVOQOOFJSDFDDJ-UHFFFAOYSA-N
XLogP2.56
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2-cyclohexyl-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetamide?
The IUPAC name of N-benzyl-2-(2-cyclohexyl-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetamide (CID 50750664) is N-benzyl-2-(2-cyclohexyl-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(2-cyclohexyl-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetamide?
The canonical SMILES for N-benzyl-2-(2-cyclohexyl-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetamide is Cc1cc(=O)n2nc(C3CCCCC3)nc2n1CC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(2-cyclohexyl-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetamide?
The InChIKey is TVOQOOFJSDFDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-15-12-19(28)26-21(23-20(24-26)17-10-6-3-7-11-17)25(15)14-18(27)22-13-16-8-4-2-5-9-16/h2,4-5,8-9,12,17H,3,6-7,10-11,13-14H2,1H3,(H,22,27).
What are the key properties of N-benzyl-2-(2-cyclohexyl-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetamide?
N-benzyl-2-(2-cyclohexyl-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetamide has a molecular weight of 379.46 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2-cyclohexyl-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetamide is sourced from PubChem (CID 50750664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).