N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

C17H26N8O — CID 118789219

IUPACN-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESCC(C)n1cnnc1CCNC(=O)CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H26N8O/c1-14(2)25-13-21-22-15(25)4-7-18-16(26)12-23-8-10-24(11-9-23)17-19-5-3-6-20-17/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,18,26)
InChIKeyONMMOMWJIXNVQX-UHFFFAOYSA-N
MW358.45 g/mol
LogP0.13
Rot. Bonds7

About N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (PubChem CID 118789219) has the molecular formula C17H26N8O and a molecular weight of 358.45 g/mol. Its IUPAC name is N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
PubChem CID118789219
Molecular FormulaC17H26N8O
Molecular Weight358.45 g/mol
Exact Mass358.22
IUPAC NameN-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESCC(C)n1cnnc1CCNC(=O)CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H26N8O/c1-14(2)25-13-21-22-15(25)4-7-18-16(26)12-23-8-10-24(11-9-23)17-19-5-3-6-20-17/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,18,26)
InChIKeyONMMOMWJIXNVQX-UHFFFAOYSA-N
XLogP0.13
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (CID 118789219) is N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is CC(C)n1cnnc1CCNC(=O)CN1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The InChIKey is ONMMOMWJIXNVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N8O/c1-14(2)25-13-21-22-15(25)4-7-18-16(26)12-23-8-10-24(11-9-23)17-19-5-3-6-20-17/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,18,26).
What are the key properties of N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide has a molecular weight of 358.45 g/mol, XLogP of 0.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 118789219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).