2-(4-butylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine

C12H23N4- — CID 58603024

IUPAC2-(4-butylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine
SMILES[CH2-]CCCN1CCN(C2=NCCCN2)CC1
InChIInChI=1S/C12H23N4/c1-2-3-7-15-8-10-16(11-9-15)12-13-5-4-6-14-12/h1-11H2,(H,13,14)/q-1
InChIKeyWROUBWBFLFVWNM-UHFFFAOYSA-N
MW223.34 g/mol
LogP0.57
Rot. Bonds3

About 2-(4-butylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine

2-(4-butylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine (PubChem CID 58603024) has the molecular formula C12H23N4- and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-(4-butylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-(4-butylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine
PubChem CID58603024
Molecular FormulaC12H23N4-
Molecular Weight223.34 g/mol
Exact Mass223.19
IUPAC Name2-(4-butylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine
SMILES[CH2-]CCCN1CCN(C2=NCCCN2)CC1
InChIInChI=1S/C12H23N4/c1-2-3-7-15-8-10-16(11-9-15)12-13-5-4-6-14-12/h1-11H2,(H,13,14)/q-1
InChIKeyWROUBWBFLFVWNM-UHFFFAOYSA-N
XLogP0.57
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-(4-butylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine (CID 58603024) is 2-(4-butylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-(4-butylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-(4-butylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine is [CH2-]CCCN1CCN(C2=NCCCN2)CC1.
What is the InChIKey of 2-(4-butylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine?
The InChIKey is WROUBWBFLFVWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N4/c1-2-3-7-15-8-10-16(11-9-15)12-13-5-4-6-14-12/h1-11H2,(H,13,14)/q-1.
What are the key properties of 2-(4-butylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine?
2-(4-butylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine has a molecular weight of 223.34 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 58603024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).