1-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

C22H21F3N6O — CID 90545480

IUPAC1-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(N2CCN(c3ccccc3)CC2)ncn1
InChIInChI=1S/C22H21F3N6O/c23-22(24,25)16-6-8-17(9-7-16)28-21(32)29-19-14-20(27-15-26-19)31-12-10-30(11-13-31)18-4-2-1-3-5-18/h1-9,14-15H,10-13H2,(H2,26,27,28,29,32)
InChIKeyRPUVXKLYTCEEIU-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.47
Rot. Bonds4

About 1-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 90545480) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 1-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID90545480
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name1-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(N2CCN(c3ccccc3)CC2)ncn1
InChIInChI=1S/C22H21F3N6O/c23-22(24,25)16-6-8-17(9-7-16)28-21(32)29-19-14-20(27-15-26-19)31-12-10-30(11-13-31)18-4-2-1-3-5-18/h1-9,14-15H,10-13H2,(H2,26,27,28,29,32)
InChIKeyRPUVXKLYTCEEIU-UHFFFAOYSA-N
XLogP4.47
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide
CID 90545273
1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90545478
1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90545509
1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea
CID 90544020
1-phenyl-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544742
1-cyclopentyl-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90545517
1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 90545107
2-fluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90545166
2,6-difluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90545341
2-(4-phenylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1051921
2-(4-phenylphenyl)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]acetamide
CID 90545188
N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]cyclohexanecarboxamide
CID 90545334

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 90545480) is 1-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(N2CCN(c3ccccc3)CC2)ncn1.
What is the InChIKey of 1-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is RPUVXKLYTCEEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O/c23-22(24,25)16-6-8-17(9-7-16)28-21(32)29-19-14-20(27-15-26-19)31-12-10-30(11-13-31)18-4-2-1-3-5-18/h1-9,14-15H,10-13H2,(H2,26,27,28,29,32).
What are the key properties of 1-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 442.45 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90545480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).