1-[2-(2,6-difluorophenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea

C20H26F2N6O — CID 55923113

IUPAC1-[2-(2,6-difluorophenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
SMILESO=C(NCCCN1CCN(c2ncccn2)CC1)NCCc1c(F)cccc1F
InChIInChI=1S/C20H26F2N6O/c21-17-4-1-5-18(22)16(17)6-10-26-20(29)25-9-3-11-27-12-14-28(15-13-27)19-23-7-2-8-24-19/h1-2,4-5,7-8H,3,6,9-15H2,(H2,25,26,29)
InChIKeyXKSNHZYRVMZYCQ-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.81
Rot. Bonds8

About 1-[2-(2,6-difluorophenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea

1-[2-(2,6-difluorophenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea (PubChem CID 55923113) has the molecular formula C20H26F2N6O and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
PubChem CID55923113
Molecular FormulaC20H26F2N6O
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Name1-[2-(2,6-difluorophenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
SMILESO=C(NCCCN1CCN(c2ncccn2)CC1)NCCc1c(F)cccc1F
InChIInChI=1S/C20H26F2N6O/c21-17-4-1-5-18(22)16(17)6-10-26-20(29)25-9-3-11-27-12-14-28(15-13-27)19-23-7-2-8-24-19/h1-2,4-5,7-8H,3,6,9-15H2,(H2,25,26,29)
InChIKeyXKSNHZYRVMZYCQ-UHFFFAOYSA-N
XLogP1.81
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 55922334
2-(4-fluorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39540125
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-1-carboxamide
CID 31413484
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride
CID 119901328
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 119901319
1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55697068
4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539439
2-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39540021
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-2-carboxamide
CID 31413320
5-chloro-2-hydroxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 30830336
methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate
CID 55824435
3-(difluoromethoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539519

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea (CID 55923113) is 1-[2-(2,6-difluorophenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea is O=C(NCCCN1CCN(c2ncccn2)CC1)NCCc1c(F)cccc1F.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The InChIKey is XKSNHZYRVMZYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N6O/c21-17-4-1-5-18(22)16(17)6-10-26-20(29)25-9-3-11-27-12-14-28(15-13-27)19-23-7-2-8-24-19/h1-2,4-5,7-8H,3,6,9-15H2,(H2,25,26,29).
What are the key properties of 1-[2-(2,6-difluorophenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
1-[2-(2,6-difluorophenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea has a molecular weight of 404.47 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 55923113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).