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

C25H21F2N5O — CID 69212332

IUPAC1-(2-fluorophenyl)-3-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
SMILESCC(Nc1nccc(N(C(=O)Nc2ccc(F)cc2)c2ccccc2F)n1)c1ccccc1
InChIInChI=1S/C25H21F2N5O/c1-17(18-7-3-2-4-8-18)29-24-28-16-15-23(31-24)32(22-10-6-5-9-21(22)27)25(33)30-20-13-11-19(26)12-14-20/h2-17H,1H3,(H,30,33)(H,28,29,31)
InChIKeyVXCABGGMLHQNKZ-UHFFFAOYSA-N
MW445.47 g/mol
LogP6.30
Rot. Bonds6

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

1-(2-fluorophenyl)-3-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea (PubChem CID 69212332) has the molecular formula C25H21F2N5O and a molecular weight of 445.47 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
PubChem CID69212332
Molecular FormulaC25H21F2N5O
Molecular Weight445.47 g/mol
Exact Mass445.17
IUPAC Name1-(2-fluorophenyl)-3-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
SMILESCC(Nc1nccc(N(C(=O)Nc2ccc(F)cc2)c2ccccc2F)n1)c1ccccc1
InChIInChI=1S/C25H21F2N5O/c1-17(18-7-3-2-4-8-18)29-24-28-16-15-23(31-24)32(22-10-6-5-9-21(22)27)25(33)30-20-13-11-19(26)12-14-20/h2-17H,1H3,(H,30,33)(H,28,29,31)
InChIKeyVXCABGGMLHQNKZ-UHFFFAOYSA-N
XLogP6.30
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69211309
1-[4-(dimethylamino)phenyl]-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69208104
3-(2,6-difluorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69206719
1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69208100
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-(3-methylphenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea
CID 69211155
3-(2,6-dichlorophenyl)-1-[4-(dimethylamino)phenyl]-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69210207
1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 69210075
N-(4-fluorophenyl)-2-(1-phenylethylamino)pyrimidine-5-carboxamide
CID 109256548
1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(4-methylphenyl)-1-phenylurea
CID 69206727
3-(2,6-dichlorophenyl)-1-[3-(dimethylamino)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea
CID 69211560
3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea
CID 69210046

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea (CID 69212332) is 1-(2-fluorophenyl)-3-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea is CC(Nc1nccc(N(C(=O)Nc2ccc(F)cc2)c2ccccc2F)n1)c1ccccc1.
What is the InChIKey of 1-(2-fluorophenyl)-3-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
The InChIKey is VXCABGGMLHQNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O/c1-17(18-7-3-2-4-8-18)29-24-28-16-15-23(31-24)32(22-10-6-5-9-21(22)27)25(33)30-20-13-11-19(26)12-14-20/h2-17H,1H3,(H,30,33)(H,28,29,31).
What are the key properties of 1-(2-fluorophenyl)-3-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea?
1-(2-fluorophenyl)-3-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea has a molecular weight of 445.47 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea is sourced from PubChem (CID 69212332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).