3-[5-(4-pyrimidin-4-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one

C20H26N6O — CID 165127999

IUPAC3-[5-(4-pyrimidin-4-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCCCN1CCN(c2ccncn2)CC1
InChIInChI=1S/C20H26N6O/c27-20-23-17-6-2-3-7-18(17)26(20)11-5-1-4-10-24-12-14-25(15-13-24)19-8-9-21-16-22-19/h2-3,6-9,16H,1,4-5,10-15H2,(H,23,27)
InChIKeyKZIOAMPRCIXZNH-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.11
Rot. Bonds7

About 3-[5-(4-pyrimidin-4-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one

3-[5-(4-pyrimidin-4-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one (PubChem CID 165127999) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-[5-(4-pyrimidin-4-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[5-(4-pyrimidin-4-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one
PubChem CID165127999
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name3-[5-(4-pyrimidin-4-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCCCN1CCN(c2ccncn2)CC1
InChIInChI=1S/C20H26N6O/c27-20-23-17-6-2-3-7-18(17)26(20)11-5-1-4-10-24-12-14-25(15-13-24)19-8-9-21-16-22-19/h2-3,6-9,16H,1,4-5,10-15H2,(H,23,27)
InChIKeyKZIOAMPRCIXZNH-UHFFFAOYSA-N
XLogP2.11
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-pyrimidin-4-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[5-(4-pyrimidin-4-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one (CID 165127999) is 3-[5-(4-pyrimidin-4-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[5-(4-pyrimidin-4-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[5-(4-pyrimidin-4-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCCCN1CCN(c2ccncn2)CC1.
What is the InChIKey of 3-[5-(4-pyrimidin-4-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one?
The InChIKey is KZIOAMPRCIXZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c27-20-23-17-6-2-3-7-18(17)26(20)11-5-1-4-10-24-12-14-25(15-13-24)19-8-9-21-16-22-19/h2-3,6-9,16H,1,4-5,10-15H2,(H,23,27).
What are the key properties of 3-[5-(4-pyrimidin-4-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one?
3-[5-(4-pyrimidin-4-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one has a molecular weight of 366.47 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-pyrimidin-4-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 165127999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).