1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea

C22H30N6O — CID 90545849

IUPAC1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea
SMILESO=C(Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1)NC1CCCCC1
InChIInChI=1S/C22H30N6O/c29-22(25-19-9-5-2-6-10-19)26-20-15-21(24-17-23-20)28-13-11-27(12-14-28)16-18-7-3-1-4-8-18/h1,3-4,7-8,15,17,19H,2,5-6,9-14,16H2,(H2,23,24,25,26,29)
InChIKeyORJAFLBHZBZAOD-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.25
Rot. Bonds5

About 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea

1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea (PubChem CID 90545849) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea
PubChem CID90545849
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea
SMILESO=C(Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1)NC1CCCCC1
InChIInChI=1S/C22H30N6O/c29-22(25-19-9-5-2-6-10-19)26-20-15-21(24-17-23-20)28-13-11-27(12-14-28)16-18-7-3-1-4-8-18/h1,3-4,7-8,15,17,19H,2,5-6,9-14,16H2,(H2,23,24,25,26,29)
InChIKeyORJAFLBHZBZAOD-UHFFFAOYSA-N
XLogP3.25
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopentyl-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90545517
1-cyclopentyl-3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 23652749
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methylphenyl)urea
CID 71795030
1-cyclohexyl-3-[6-(4-cyclopentylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 23652956
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea
CID 71795031
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-phenoxyethyl)urea
CID 90545898
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(3-methylphenyl)acetamide
CID 90545602
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 90545831
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 90545857
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]quinoline-2-carboxamide
CID 71795002
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112862175
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]quinoxaline-6-carboxamide
CID 90545791

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea?
The IUPAC name of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea (CID 90545849) is 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea.
What is the SMILES notation for 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea?
The canonical SMILES for 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea is O=C(Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1)NC1CCCCC1.
What is the InChIKey of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea?
The InChIKey is ORJAFLBHZBZAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c29-22(25-19-9-5-2-6-10-19)26-20-15-21(24-17-23-20)28-13-11-27(12-14-28)16-18-7-3-1-4-8-18/h1,3-4,7-8,15,17,19H,2,5-6,9-14,16H2,(H2,23,24,25,26,29).
What are the key properties of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea?
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea has a molecular weight of 394.52 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea is sourced from PubChem (CID 90545849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).