N-(2-methylbutyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide

C18H26N6O2 — CID 45210963

IUPACN-(2-methylbutyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide
SMILESCCC(C)CNC(=O)c1coc(CN2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C18H26N6O2/c1-3-14(2)11-21-17(25)15-13-26-16(22-15)12-23-7-9-24(10-8-23)18-19-5-4-6-20-18/h4-6,13-14H,3,7-12H2,1-2H3,(H,21,25)
InChIKeyJBWSEFTXCOGZLI-UHFFFAOYSA-N
MW358.45 g/mol
LogP1.56
Rot. Bonds7

About N-(2-methylbutyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide

N-(2-methylbutyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 45210963) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is N-(2-methylbutyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-methylbutyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID45210963
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC NameN-(2-methylbutyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide
SMILESCCC(C)CNC(=O)c1coc(CN2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C18H26N6O2/c1-3-14(2)11-21-17(25)15-13-26-16(22-15)12-23-7-9-24(10-8-23)18-19-5-4-6-20-18/h4-6,13-14H,3,7-12H2,1-2H3,(H,21,25)
InChIKeyJBWSEFTXCOGZLI-UHFFFAOYSA-N
XLogP1.56
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(2-methylbutyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide (CID 45210963) is N-(2-methylbutyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(2-methylbutyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(2-methylbutyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide is CCC(C)CNC(=O)c1coc(CN2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of N-(2-methylbutyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is JBWSEFTXCOGZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-3-14(2)11-21-17(25)15-13-26-16(22-15)12-23-7-9-24(10-8-23)18-19-5-4-6-20-18/h4-6,13-14H,3,7-12H2,1-2H3,(H,21,25).
What are the key properties of N-(2-methylbutyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide?
N-(2-methylbutyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 358.45 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 45210963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).