1-benzyl-3-[1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]urea

C23H30N6O2 — CID 650220

IUPAC1-benzyl-3-[1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]urea
SMILESO=C(NCc1ccccc1)NC1(C(=O)N2CCN(c3ncccn3)CC2)CCCCC1
InChIInChI=1S/C23H30N6O2/c30-20(28-14-16-29(17-15-28)21-24-12-7-13-25-21)23(10-5-2-6-11-23)27-22(31)26-18-19-8-3-1-4-9-19/h1,3-4,7-9,12-13H,2,5-6,10-11,14-18H2,(H2,26,27,31)
InChIKeyZPXBDETWRBTVEP-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.33
Rot. Bonds5

About 1-benzyl-3-[1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]urea

1-benzyl-3-[1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]urea (PubChem CID 650220) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-benzyl-3-[1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]urea
PubChem CID650220
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name1-benzyl-3-[1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]urea
SMILESO=C(NCc1ccccc1)NC1(C(=O)N2CCN(c3ncccn3)CC2)CCCCC1
InChIInChI=1S/C23H30N6O2/c30-20(28-14-16-29(17-15-28)21-24-12-7-13-25-21)23(10-5-2-6-11-23)27-22(31)26-18-19-8-3-1-4-9-19/h1,3-4,7-9,12-13H,2,5-6,10-11,14-18H2,(H2,26,27,31)
InChIKeyZPXBDETWRBTVEP-UHFFFAOYSA-N
XLogP2.33
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]urea?
The IUPAC name of 1-benzyl-3-[1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]urea (CID 650220) is 1-benzyl-3-[1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]urea.
What is the SMILES notation for 1-benzyl-3-[1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]urea?
The canonical SMILES for 1-benzyl-3-[1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]urea is O=C(NCc1ccccc1)NC1(C(=O)N2CCN(c3ncccn3)CC2)CCCCC1.
What is the InChIKey of 1-benzyl-3-[1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]urea?
The InChIKey is ZPXBDETWRBTVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c30-20(28-14-16-29(17-15-28)21-24-12-7-13-25-21)23(10-5-2-6-11-23)27-22(31)26-18-19-8-3-1-4-9-19/h1,3-4,7-9,12-13H,2,5-6,10-11,14-18H2,(H2,26,27,31).
What are the key properties of 1-benzyl-3-[1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]urea?
1-benzyl-3-[1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]urea has a molecular weight of 422.53 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]urea is sourced from PubChem (CID 650220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).