2-(4-benzhydrylpiperazin-4-ium-1-yl)-4-ethyl-1H-pyrimidin-6-one

C23H27N4O+ — CID 135764000

IUPAC2-(4-benzhydrylpiperazin-4-ium-1-yl)-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1
InChIInChI=1S/C23H26N4O/c1-2-20-17-21(28)25-23(24-20)27-15-13-26(14-16-27)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,22H,2,13-16H2,1H3,(H,24,25,28)/p+1
InChIKeyMAYDWJFEVLJUBT-UHFFFAOYSA-O
MW375.50 g/mol
LogP1.83
Rot. Bonds5

About 2-(4-benzhydrylpiperazin-4-ium-1-yl)-4-ethyl-1H-pyrimidin-6-one

2-(4-benzhydrylpiperazin-4-ium-1-yl)-4-ethyl-1H-pyrimidin-6-one (PubChem CID 135764000) has the molecular formula C23H27N4O+ and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-4-ium-1-yl)-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-4-ium-1-yl)-4-ethyl-1H-pyrimidin-6-one
PubChem CID135764000
Molecular FormulaC23H27N4O+
Molecular Weight375.50 g/mol
Exact Mass375.22
IUPAC Name2-(4-benzhydrylpiperazin-4-ium-1-yl)-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1
InChIInChI=1S/C23H26N4O/c1-2-20-17-21(28)25-23(24-20)27-15-13-26(14-16-27)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,22H,2,13-16H2,1H3,(H,24,25,28)/p+1
InChIKeyMAYDWJFEVLJUBT-UHFFFAOYSA-O
XLogP1.83
TPSA53.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-4-ium-1-yl)-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-benzhydrylpiperazin-4-ium-1-yl)-4-ethyl-1H-pyrimidin-6-one (CID 135764000) is 2-(4-benzhydrylpiperazin-4-ium-1-yl)-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-4-ium-1-yl)-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-benzhydrylpiperazin-4-ium-1-yl)-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-4-ium-1-yl)-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is MAYDWJFEVLJUBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N4O/c1-2-20-17-21(28)25-23(24-20)27-15-13-26(14-16-27)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,22H,2,13-16H2,1H3,(H,24,25,28)/p+1.
What are the key properties of 2-(4-benzhydrylpiperazin-4-ium-1-yl)-4-ethyl-1H-pyrimidin-6-one?
2-(4-benzhydrylpiperazin-4-ium-1-yl)-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 375.50 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-4-ium-1-yl)-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135764000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).