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

C23H26N6O — CID 71795030

IUPAC1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1
InChIInChI=1S/C23H26N6O/c1-18-7-5-6-10-20(18)26-23(30)27-21-15-22(25-17-24-21)29-13-11-28(12-14-29)16-19-8-3-2-4-9-19/h2-10,15,17H,11-14,16H2,1H3,(H2,24,25,26,27,30)
InChIKeyRILZCKRGLCQDIT-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.75
Rot. Bonds5

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

1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methylphenyl)urea (PubChem CID 71795030) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methylphenyl)urea
PubChem CID71795030
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1
InChIInChI=1S/C23H26N6O/c1-18-7-5-6-10-20(18)26-23(30)27-21-15-22(25-17-24-21)29-13-11-28(12-14-29)16-19-8-3-2-4-9-19/h2-10,15,17H,11-14,16H2,1H3,(H2,24,25,26,27,30)
InChIKeyRILZCKRGLCQDIT-UHFFFAOYSA-N
XLogP3.75
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-thiophen-2-ylurea
CID 71795031
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(3-methylphenyl)acetamide
CID 90545602
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea
CID 90545849
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-phenoxyethyl)urea
CID 90545898
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]-2-(2-tert-butyl-4-methylphenoxy)propanamide
CID 90545630
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]-2-(3-chlorophenoxy)acetamide
CID 90545647
1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea
CID 90544020

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methylphenyl)urea (CID 71795030) is 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1.
What is the InChIKey of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methylphenyl)urea?
The InChIKey is RILZCKRGLCQDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-18-7-5-6-10-20(18)26-23(30)27-21-15-22(25-17-24-21)29-13-11-28(12-14-29)16-19-8-3-2-4-9-19/h2-10,15,17H,11-14,16H2,1H3,(H2,24,25,26,27,30).
What are the key properties of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methylphenyl)urea?
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methylphenyl)urea has a molecular weight of 402.50 g/mol, XLogP of 3.75, 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-(2-methylphenyl)urea is sourced from PubChem (CID 71795030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).