2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-1H-pyrimidin-6-one

C11H19N4O2+ — CID 135571619

IUPAC2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CC[NH+](CCO)CC2)n1
InChIInChI=1S/C11H18N4O2/c1-9-8-10(17)13-11(12-9)15-4-2-14(3-5-15)6-7-16/h8,16H,2-7H2,1H3,(H,12,13,17)/p+1
InChIKeyLHDBKNPDTHFLEF-UHFFFAOYSA-O
MW239.30 g/mol
LogP-2.22
Rot. Bonds3

About 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-1H-pyrimidin-6-one

2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135571619) has the molecular formula C11H19N4O2+ and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135571619
Molecular FormulaC11H19N4O2+
Molecular Weight239.30 g/mol
Exact Mass239.15
IUPAC Name2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CC[NH+](CCO)CC2)n1
InChIInChI=1S/C11H18N4O2/c1-9-8-10(17)13-11(12-9)15-4-2-14(3-5-15)6-7-16/h8,16H,2-7H2,1H3,(H,12,13,17)/p+1
InChIKeyLHDBKNPDTHFLEF-UHFFFAOYSA-O
XLogP-2.22
TPSA73.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 5-2.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-1H-pyrimidin-6-one (CID 135571619) is 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N2CC[NH+](CCO)CC2)n1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is LHDBKNPDTHFLEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18N4O2/c1-9-8-10(17)13-11(12-9)15-4-2-14(3-5-15)6-7-16/h8,16H,2-7H2,1H3,(H,12,13,17)/p+1.
What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-1H-pyrimidin-6-one?
2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 239.30 g/mol, XLogP of -2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135571619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).