1-(2-fluorophenyl)-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]urea

C21H21FN6O — CID 71790143

IUPAC1-(2-fluorophenyl)-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]urea
SMILESO=C(Nc1cnc(N2CCN(c3ccccc3)CC2)nc1)Nc1ccccc1F
InChIInChI=1S/C21H21FN6O/c22-18-8-4-5-9-19(18)26-21(29)25-16-14-23-20(24-15-16)28-12-10-27(11-13-28)17-6-2-1-3-7-17/h1-9,14-15H,10-13H2,(H2,25,26,29)
InChIKeyWGUMTUSSQATLRV-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.59
Rot. Bonds4

About 1-(2-fluorophenyl)-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]urea

1-(2-fluorophenyl)-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]urea (PubChem CID 71790143) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]urea
PubChem CID71790143
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name1-(2-fluorophenyl)-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]urea
SMILESO=C(Nc1cnc(N2CCN(c3ccccc3)CC2)nc1)Nc1ccccc1F
InChIInChI=1S/C21H21FN6O/c22-18-8-4-5-9-19(18)26-21(29)25-16-14-23-20(24-15-16)28-12-10-27(11-13-28)17-6-2-1-3-7-17/h1-9,14-15H,10-13H2,(H2,25,26,29)
InChIKeyWGUMTUSSQATLRV-UHFFFAOYSA-N
XLogP3.59
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylphenyl)-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 91968160
4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]piperazine-1-carboxylic acid
CID 69450119
1-(2-fluorophenyl)-3-(4-piperazin-1-ylphenyl)urea
CID 69452265
N-(2-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109262320
N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]cyclobutanecarboxamide
CID 122299328
N-(2,6-difluorophenyl)-4-[5-[(2-fluorophenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxamide
CID 69454094
N-phenyl-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109261157
1-(4-fluorophenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 121112892
2-phenyl-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]triazole-4-carboxamide
CID 122299278
4-cyano-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 122299333
N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]quinoxaline-6-carboxamide
CID 122299402
3,5-dimethoxy-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 91968002

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]urea (CID 71790143) is 1-(2-fluorophenyl)-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]urea is O=C(Nc1cnc(N2CCN(c3ccccc3)CC2)nc1)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]urea?
The InChIKey is WGUMTUSSQATLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c22-18-8-4-5-9-19(18)26-21(29)25-16-14-23-20(24-15-16)28-12-10-27(11-13-28)17-6-2-1-3-7-17/h1-9,14-15H,10-13H2,(H2,25,26,29).
What are the key properties of 1-(2-fluorophenyl)-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]urea?
1-(2-fluorophenyl)-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]urea has a molecular weight of 392.44 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]urea is sourced from PubChem (CID 71790143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).