1-[4-[6-[2-aminoethyl(methyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

C112H117F15N28O12 — CID 162231398

IUPAC1-[4-[6-[2-aminoethyl(methyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCNCCN(C)c1cc(Oc2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2)ncn1.COCCNc1cc(Oc2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2)ncn1.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N(C)CCN(C)C)ncn3)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N(C)CCN)ncn3)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(NCCO)ncn3)cc2)cc1C(F)(F)F
InChIInChI=1S/C24H27F3N6O2.C23H25F3N6O2.C22H23F3N6O2.C22H22F3N5O3.C21H20F3N5O3/c1-16-5-6-18(13-20(16)24(25,26)27)31-23(34)30-17-7-9-19(10-8-17)35-22-14-21(28-15-29-22)33(4)12-11-32(2)3;1-15-4-5-17(12-19(15)23(24,25)26)31-22(33)30-16-6-8-18(9-7-16)34-21-13-20(28-14-29-21)32(3)11-10-27-2;1-14-3-4-16(11-18(14)22(23,24)25)30-21(32)29-15-5-7-17(8-6-15)33-20-12-19(27-13-28-20)31(2)10-9-26;1-14-3-4-16(11-18(14)22(23,24)25)30-21(31)29-15-5-7-17(8-6-15)33-20-12-19(27-13-28-20)26-9-10-32-2;1-13-2-3-15(10-17(13)21(22,23)24)29-20(31)28-14-4-6-16(7-5-14)32-19-11-18(25-8-9-30)26-12-27-19/h5-10,13-15H,11-12H2,1-4H3,(H2,30,31,34);4-9,12-14,27H,10-11H2,1-3H3,(H2,30,31,33);3-8,11-13H,9-10,26H2,1-2H3,(H2,29,30,32);3-8,11-13H,9-10H2,1-2H3,(H,26,27,28)(H2,29,30,31);2-7,10-12,30H,8-9H2,1H3,(H,25,26,27)(H2,28,29,31)
InChIKeyZVMBXNXRPYFQJY-UHFFFAOYSA-N
MW2332.32 g/mol
LogP24.71
Rot. Bonds38

About 1-[4-[6-[2-aminoethyl(methyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

1-[4-[6-[2-aminoethyl(methyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (PubChem CID 162231398) has the molecular formula C112H117F15N28O12 and a molecular weight of 2332.32 g/mol. Its IUPAC name is 1-[4-[6-[2-aminoethyl(methyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-[2-aminoethyl(methyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
PubChem CID162231398
Molecular FormulaC112H117F15N28O12
Molecular Weight2332.32 g/mol
Exact Mass2330.92
IUPAC Name1-[4-[6-[2-aminoethyl(methyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCNCCN(C)c1cc(Oc2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2)ncn1.COCCNc1cc(Oc2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2)ncn1.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N(C)CCN(C)C)ncn3)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N(C)CCN)ncn3)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(NCCO)ncn3)cc2)cc1C(F)(F)F
InChIInChI=1S/C24H27F3N6O2.C23H25F3N6O2.C22H23F3N6O2.C22H22F3N5O3.C21H20F3N5O3/c1-16-5-6-18(13-20(16)24(25,26)27)31-23(34)30-17-7-9-19(10-8-17)35-22-14-21(28-15-29-22)33(4)12-11-32(2)3;1-15-4-5-17(12-19(15)23(24,25)26)31-22(33)30-16-6-8-18(9-7-16)34-21-13-20(28-14-29-21)32(3)11-10-27-2;1-14-3-4-16(11-18(14)22(23,24)25)30-21(32)29-15-5-7-17(8-6-15)33-20-12-19(27-13-28-20)31(2)10-9-26;1-14-3-4-16(11-18(14)22(23,24)25)30-21(31)29-15-5-7-17(8-6-15)33-20-12-19(27-13-28-20)26-9-10-32-2;1-13-2-3-15(10-17(13)21(22,23)24)29-20(31)28-14-4-6-16(7-5-14)32-19-11-18(25-8-9-30)26-12-27-19/h5-10,13-15H,11-12H2,1-4H3,(H2,30,31,34);4-9,12-14,27H,10-11H2,1-3H3,(H2,30,31,33);3-8,11-13H,9-10,26H2,1-2H3,(H2,29,30,32);3-8,11-13H,9-10H2,1-2H3,(H,26,27,28)(H2,29,30,31);2-7,10-12,30H,8-9H2,1H3,(H,25,26,27)(H2,28,29,31)
InChIKeyZVMBXNXRPYFQJY-UHFFFAOYSA-N
XLogP24.71
TPSA485.23 Ų
H-Bond Donors15
H-Bond Acceptors30
Rotatable Bonds38
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002332.32
LogP ≤ 524.71
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[6-[2-aminoethyl(methyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[2-aminoethyl(methyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[6-[2-aminoethyl(methyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (CID 162231398) is 1-[4-[6-[2-aminoethyl(methyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[6-[2-aminoethyl(methyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[6-[2-aminoethyl(methyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is CNCCN(C)c1cc(Oc2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2)ncn1.COCCNc1cc(Oc2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2)ncn1.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N(C)CCN(C)C)ncn3)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N(C)CCN)ncn3)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)Nc2ccc(Oc3cc(NCCO)ncn3)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[6-[2-aminoethyl(methyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZVMBXNXRPYFQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O2.C23H25F3N6O2.C22H23F3N6O2.C22H22F3N5O3.C21H20F3N5O3/c1-16-5-6-18(13-20(16)24(25,26)27)31-23(34)30-17-7-9-19(10-8-17)35-22-14-21(28-15-29-22)33(4)12-11-32(2)3;1-15-4-5-17(12-19(15)23(24,25)26)31-22(33)30-16-6-8-18(9-7-16)34-21-13-20(28-14-29-21)32(3)11-10-27-2;1-14-3-4-16(11-18(14)22(23,24)25)30-21(32)29-15-5-7-17(8-6-15)33-20-12-19(27-13-28-20)31(2)10-9-26;1-14-3-4-16(11-18(14)22(23,24)25)30-21(31)29-15-5-7-17(8-6-15)33-20-12-19(27-13-28-20)26-9-10-32-2;1-13-2-3-15(10-17(13)21(22,23)24)29-20(31)28-14-4-6-16(7-5-14)32-19-11-18(25-8-9-30)26-12-27-19/h5-10,13-15H,11-12H2,1-4H3,(H2,30,31,34);4-9,12-14,27H,10-11H2,1-3H3,(H2,30,31,33);3-8,11-13H,9-10,26H2,1-2H3,(H2,29,30,32);3-8,11-13H,9-10H2,1-2H3,(H,26,27,28)(H2,29,30,31);2-7,10-12,30H,8-9H2,1H3,(H,25,26,27)(H2,28,29,31).
What are the key properties of 1-[4-[6-[2-aminoethyl(methyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
1-[4-[6-[2-aminoethyl(methyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 2332.32 g/mol, XLogP of 24.71, 38 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[2-aminoethyl(methyl)amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea;1-[4-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162231398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).