2-(1H-benzimidazol-2-yl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one

C21H24N8O — CID 66504229

IUPAC2-(1H-benzimidazol-2-yl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one
SMILESCCN1CCN(c2ncc(-c3cc(=O)n(-c4nc5ccccc5[nH]4)[nH]3)c(C)n2)CC1
InChIInChI=1S/C21H24N8O/c1-3-27-8-10-28(11-9-27)20-22-13-15(14(2)23-20)18-12-19(30)29(26-18)21-24-16-6-4-5-7-17(16)25-21/h4-7,12-13,26H,3,8-11H2,1-2H3,(H,24,25)
InChIKeyJJFAVNSHAUQXQX-UHFFFAOYSA-N
MW404.48 g/mol
LogP1.95
Rot. Bonds4

About 2-(1H-benzimidazol-2-yl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one (PubChem CID 66504229) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one
PubChem CID66504229
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name2-(1H-benzimidazol-2-yl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one
SMILESCCN1CCN(c2ncc(-c3cc(=O)n(-c4nc5ccccc5[nH]4)[nH]3)c(C)n2)CC1
InChIInChI=1S/C21H24N8O/c1-3-27-8-10-28(11-9-27)20-22-13-15(14(2)23-20)18-12-19(30)29(26-18)21-24-16-6-4-5-7-17(16)25-21/h4-7,12-13,26H,3,8-11H2,1-2H3,(H,24,25)
InChIKeyJJFAVNSHAUQXQX-UHFFFAOYSA-N
XLogP1.95
TPSA98.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one (CID 66504229) is 2-(1H-benzimidazol-2-yl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one is CCN1CCN(c2ncc(-c3cc(=O)n(-c4nc5ccccc5[nH]4)[nH]3)c(C)n2)CC1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one?
The InChIKey is JJFAVNSHAUQXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O/c1-3-27-8-10-28(11-9-27)20-22-13-15(14(2)23-20)18-12-19(30)29(26-18)21-24-16-6-4-5-7-17(16)25-21/h4-7,12-13,26H,3,8-11H2,1-2H3,(H,24,25).
What are the key properties of 2-(1H-benzimidazol-2-yl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one has a molecular weight of 404.48 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 66504229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).