1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-phenoxyethyl)urea

C24H28N6O2 — CID 90545898

IUPAC1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-phenoxyethyl)urea
SMILESO=C(NCCOc1ccccc1)Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1
InChIInChI=1S/C24H28N6O2/c31-24(25-11-16-32-21-9-5-2-6-10-21)28-22-17-23(27-19-26-22)30-14-12-29(13-15-30)18-20-7-3-1-4-8-20/h1-10,17,19H,11-16,18H2,(H2,25,26,27,28,31)
InChIKeyDLZMJJNAFOUAEJ-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.00
Rot. Bonds8

About 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-phenoxyethyl)urea

1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-phenoxyethyl)urea (PubChem CID 90545898) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-phenoxyethyl)urea.

Molecular Properties

Compound Name1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-phenoxyethyl)urea
PubChem CID90545898
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-phenoxyethyl)urea
SMILESO=C(NCCOc1ccccc1)Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1
InChIInChI=1S/C24H28N6O2/c31-24(25-11-16-32-21-9-5-2-6-10-21)28-22-17-23(27-19-26-22)30-14-12-29(13-15-30)18-20-7-3-1-4-8-20/h1-10,17,19H,11-16,18H2,(H2,25,26,27,28,31)
InChIKeyDLZMJJNAFOUAEJ-UHFFFAOYSA-N
XLogP3.00
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 90545857
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methylphenyl)urea
CID 71795030
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea
CID 90545849
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(3-chlorophenoxy)acetamide
CID 90545647
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea
CID 71795031
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(3-methylphenyl)acetamide
CID 90545602
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]quinoline-2-carboxamide
CID 71795002
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90545806
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]quinoxaline-6-carboxamide
CID 90545791
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-oxo-1H-pyridine-3-carboxamide
CID 90545579
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazole-6-carboxamide
CID 90545699
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 90545831

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-phenoxyethyl)urea?
The IUPAC name of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-phenoxyethyl)urea (CID 90545898) is 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-phenoxyethyl)urea.
What is the SMILES notation for 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-phenoxyethyl)urea?
The canonical SMILES for 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-phenoxyethyl)urea is O=C(NCCOc1ccccc1)Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1.
What is the InChIKey of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-phenoxyethyl)urea?
The InChIKey is DLZMJJNAFOUAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c31-24(25-11-16-32-21-9-5-2-6-10-21)28-22-17-23(27-19-26-22)30-14-12-29(13-15-30)18-20-7-3-1-4-8-20/h1-10,17,19H,11-16,18H2,(H2,25,26,27,28,31).
What are the key properties of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-phenoxyethyl)urea?
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-phenoxyethyl)urea has a molecular weight of 432.53 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-phenoxyethyl)urea is sourced from PubChem (CID 90545898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).