1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea

C20H22N6OS — CID 71795031

IUPAC1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea
SMILESO=C(Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1)Nc1cccs1
InChIInChI=1S/C20H22N6OS/c27-20(24-19-7-4-12-28-19)23-17-13-18(22-15-21-17)26-10-8-25(9-11-26)14-16-5-2-1-3-6-16/h1-7,12-13,15H,8-11,14H2,(H2,21,22,23,24,27)
InChIKeyCLKBDIDPVJCIJL-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.50
Rot. Bonds5

About 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea

1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea (PubChem CID 71795031) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea
PubChem CID71795031
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea
SMILESO=C(Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1)Nc1cccs1
InChIInChI=1S/C20H22N6OS/c27-20(24-19-7-4-12-28-19)23-17-13-18(22-15-21-17)26-10-8-25(9-11-26)14-16-5-2-1-3-6-16/h1-7,12-13,15H,8-11,14H2,(H2,21,22,23,24,27)
InChIKeyCLKBDIDPVJCIJL-UHFFFAOYSA-N
XLogP3.50
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methylphenyl)urea
CID 71795030
1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea
CID 90546262
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-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]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 90545664
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(3-methylphenyl)acetamide
CID 90545602
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1,3-benzothiazole-6-carboxamide
CID 90545699
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]quinoline-2-carboxamide
CID 71795002
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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea?
The IUPAC name of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea (CID 71795031) is 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea.
What is the SMILES notation for 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea?
The canonical SMILES for 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea is O=C(Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1)Nc1cccs1.
What is the InChIKey of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea?
The InChIKey is CLKBDIDPVJCIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c27-20(24-19-7-4-12-28-19)23-17-13-18(22-15-21-17)26-10-8-25(9-11-26)14-16-5-2-1-3-6-16/h1-7,12-13,15H,8-11,14H2,(H2,21,22,23,24,27).
What are the key properties of 1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea?
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea has a molecular weight of 394.50 g/mol, XLogP of 3.50, 5 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-thiophen-2-ylurea is sourced from PubChem (CID 71795031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).