1-(4-fluorophenyl)-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea

C25H22FN5O — CID 69211309

IUPAC1-(4-fluorophenyl)-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
SMILESCC(Nc1nccc(N(C(=O)Nc2ccccc2)c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C25H22FN5O/c1-18(19-8-4-2-5-9-19)28-24-27-17-16-23(30-24)31(22-14-12-20(26)13-15-22)25(32)29-21-10-6-3-7-11-21/h2-18H,1H3,(H,29,32)(H,27,28,30)
InChIKeyWMRYVSITPHEFDA-UHFFFAOYSA-N
MW427.48 g/mol
LogP6.16
Rot. Bonds6

About 1-(4-fluorophenyl)-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea

1-(4-fluorophenyl)-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea (PubChem CID 69211309) has the molecular formula C25H22FN5O and a molecular weight of 427.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
PubChem CID69211309
Molecular FormulaC25H22FN5O
Molecular Weight427.48 g/mol
Exact Mass427.18
IUPAC Name1-(4-fluorophenyl)-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
SMILESCC(Nc1nccc(N(C(=O)Nc2ccccc2)c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C25H22FN5O/c1-18(19-8-4-2-5-9-19)28-24-27-17-16-23(30-24)31(22-14-12-20(26)13-15-22)25(32)29-21-10-6-3-7-11-21/h2-18H,1H3,(H,29,32)(H,27,28,30)
InChIKeyWMRYVSITPHEFDA-UHFFFAOYSA-N
XLogP6.16
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(dimethylamino)phenyl]-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69208104
1-(2-fluorophenyl)-3-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69212332
1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69211714
1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69208100
3-(2,6-dichlorophenyl)-1-[4-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69210207
1-[3-(dimethylamino)phenyl]-3-(3-methylphenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea
CID 69211155
3-(2,6-difluorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69206719
3-ethyl-1-(4-fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
CID 69113489
1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 69210075
3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea
CID 69210046
3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69211341
3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea
CID 11719217

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea (CID 69211309) is 1-(4-fluorophenyl)-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea is CC(Nc1nccc(N(C(=O)Nc2ccccc2)c2ccc(F)cc2)n1)c1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
The InChIKey is WMRYVSITPHEFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O/c1-18(19-8-4-2-5-9-19)28-24-27-17-16-23(30-24)31(22-14-12-20(26)13-15-22)25(32)29-21-10-6-3-7-11-21/h2-18H,1H3,(H,29,32)(H,27,28,30).
What are the key properties of 1-(4-fluorophenyl)-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
1-(4-fluorophenyl)-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea has a molecular weight of 427.48 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea is sourced from PubChem (CID 69211309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).