1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea

C125H106F20N32O14 — CID 158789555

About 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea

1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea (PubChem CID 158789555) has the molecular formula C125H106F20N32O14 and a molecular weight of 2660.39 g/mol. Its IUPAC name is 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea
• PubChem CID: 158789555
• Molecular Formula: C125H106F20N32O14
• Molecular Weight: 2660.39 g/mol
• Exact Mass: 2658.82
• IUPAC Name: 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea
• SMILES: CN(C)CCCNc1cc(C(F)(F)F)nc(NC(=O)Nc2ccc(C(=O)c3ccccc3)cc2)n1.CN(C)CCCNc1nc(NC(=O)Nc2ccc(C(=O)c3ccccc3)cc2)nc(C(F)(F)F)c1F.CONc1cc(C(F)(F)F)nc(NC(=O)Nc2ccc(C(=O)c3ccccc3)cc2)n1.Nc1cc(C(F)(F)F)nc(NC(=O)Nc2ccc(C(=O)c3ccccc3)cc2)n1.Nc1nc(NC(=O)Nc2ccc(C(=O)c3ccccc3)cc2)nc(C(F)(F)F)c1F.O=C(Nc1ccc(C(=O)c2ccccc2)cc1)Nc1nc(NO)cc(C(F)(F)F)n1
• InChI: InChI=1S/C24H24F4N6O2.C24H25F3N6O2.C20H16F3N5O3.C19H13F4N5O2.C19H14F3N5O3.C19H14F3N5O2/c1-34(2)14-6-13-29-21-18(25)20(24(26,27)28)31-22(32-21)33-23(36)30-17-11-9-16(10-12-17)19(35)15-7-4-3-5-8-15;1-33(2)14-6-13-28-20-15-19(24(25,26)27)30-22(31-20)32-23(35)29-18-11-9-17(10-12-18)21(34)16-7-4-3-5-8-16;1-31-28-16-11-15(20(21,22)23)25-18(26-16)27-19(30)24-14-9-7-13(8-10-14)17(29)12-5-3-2-4-6-12;20-13-15(19(21,22)23)26-17(27-16(13)24)28-18(30)25-12-8-6-11(7-9-12)14(29)10-4-2-1-3-5-10;20-19(21,22)14-10-15(27-30)25-17(24-14)26-18(29)23-13-8-6-12(7-9-13)16(28)11-4-2-1-3-5-11;20-19(21,22)14-10-15(23)26-17(25-14)27-18(29)24-13-8-6-12(7-9-13)16(28)11-4-2-1-3-5-11/h3-5,7-12H,6,13-14H2,1-2H3,(H3,29,30,31,32,33,36);3-5,7-12,15H,6,13-14H2,1-2H3,(H3,28,29,30,31,32,35);2-11H,1H3,(H3,24,25,26,27,28,30);1-9H,(H4,24,25,26,27,28,30);1-10,30H,(H3,23,24,25,26,27,29);1-10H,(H4,23,24,25,26,27,29)
• InChIKey: ISCGSSZNXWUKAX-UHFFFAOYSA-N
• XLogP: 26.17
• TPSA: 639.98 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 34
• Rotatable Bonds: 37
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2660.39
LogP ≤ 5	26.17
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea?

The IUPAC name of 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea (CID 158789555) is 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea.

What is the SMILES notation for 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea?

The canonical SMILES for 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea is CN(C)CCCNc1cc(C(F)(F)F)nc(NC(=O)Nc2ccc(C(=O)c3ccccc3)cc2)n1.CN(C)CCCNc1nc(NC(=O)Nc2ccc(C(=O)c3ccccc3)cc2)nc(C(F)(F)F)c1F.CONc1cc(C(F)(F)F)nc(NC(=O)Nc2ccc(C(=O)c3ccccc3)cc2)n1.Nc1cc(C(F)(F)F)nc(NC(=O)Nc2ccc(C(=O)c3ccccc3)cc2)n1.Nc1nc(NC(=O)Nc2ccc(C(=O)c3ccccc3)cc2)nc(C(F)(F)F)c1F.O=C(Nc1ccc(C(=O)c2ccccc2)cc1)Nc1nc(NO)cc(C(F)(F)F)n1.

What is the InChIKey of 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea?

The InChIKey is ISCGSSZNXWUKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N6O2.C24H25F3N6O2.C20H16F3N5O3.C19H13F4N5O2.C19H14F3N5O3.C19H14F3N5O2/c1-34(2)14-6-13-29-21-18(25)20(24(26,27)28)31-22(32-21)33-23(36)30-17-11-9-16(10-12-17)19(35)15-7-4-3-5-8-15;1-33(2)14-6-13-28-20-15-19(24(25,26)27)30-22(31-20)32-23(35)29-18-11-9-17(10-12-18)21(34)16-7-4-3-5-8-16;1-31-28-16-11-15(20(21,22)23)25-18(26-16)27-19(30)24-14-9-7-13(8-10-14)17(29)12-5-3-2-4-6-12;20-13-15(19(21,22)23)26-17(27-16(13)24)28-18(30)25-12-8-6-11(7-9-12)14(29)10-4-2-1-3-5-10;20-19(21,22)14-10-15(27-30)25-17(24-14)26-18(29)23-13-8-6-12(7-9-13)16(28)11-4-2-1-3-5-11;20-19(21,22)14-10-15(23)26-17(25-14)27-18(29)24-13-8-6-12(7-9-13)16(28)11-4-2-1-3-5-11/h3-5,7-12H,6,13-14H2,1-2H3,(H3,29,30,31,32,33,36);3-5,7-12,15H,6,13-14H2,1-2H3,(H3,28,29,30,31,32,35);2-11H,1H3,(H3,24,25,26,27,28,30);1-9H,(H4,24,25,26,27,28,30);1-10,30H,(H3,23,24,25,26,27,29);1-10H,(H4,23,24,25,26,27,29).

What are the key properties of 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea?

1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea has a molecular weight of 2660.39 g/mol, XLogP of 26.17, 37 rotatable bonds, 19 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-benzoylphenyl)urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea;1-(4-benzoylphenyl)-3-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]urea is sourced from PubChem (CID 158789555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).