1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea

C147H186Cl3F10N45O16 — CID 160817650

IUPAC1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea
SMILESCC(C)c1cc(NO)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.CC(F)(F)Oc1ccc(NC(=O)Nc2nc(NO)cc(C3CC3)n2)cc1.CN(C)CCCNc1cc(C2CC2)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.CNCCCNc1cc(C(C)C)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.CNCCCNc1cc(C2CC2)nc(NC(=O)Nc2ccc(C)c(Cl)c2)n1.CNCCCNc1cc(C2CC2)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.Cc1ccc(NC(=O)Nc2nc(NCCCN(C)C)cc(C3CC3)n2)cc1Cl.Cc1ccc(NC(=O)Nc2nc(NO)cc(C3CC3)n2)cc1Cl
InChIInChI=1S/C21H28F2N6O2.C20H27ClN6O.C20H26F2N6O2.C20H28F2N6O2.C19H25ClN6O.C16H17F2N5O3.C16H19F2N5O3.C15H16ClN5O2/c1-21(22,23)31-16-9-7-15(8-10-16)25-20(30)28-19-26-17(14-5-6-14)13-18(27-19)24-11-4-12-29(2)3;1-13-5-8-15(11-16(13)21)23-20(28)26-19-24-17(14-6-7-14)12-18(25-19)22-9-4-10-27(2)3;1-20(21,22)30-15-8-6-14(7-9-15)25-19(29)28-18-26-16(13-4-5-13)12-17(27-18)24-11-3-10-23-2;1-13(2)16-12-17(24-11-5-10-23-4)27-18(26-16)28-19(29)25-14-6-8-15(9-7-14)30-20(3,21)22;1-12-4-7-14(10-15(12)20)23-19(27)26-18-24-16(13-5-6-13)11-17(25-18)22-9-3-8-21-2;1-16(17,18)26-11-6-4-10(5-7-11)19-15(24)22-14-20-12(9-2-3-9)8-13(21-14)23-25;1-9(2)12-8-13(23-25)21-14(20-12)22-15(24)19-10-4-6-11(7-5-10)26-16(3,17)18;1-8-2-5-10(6-11(8)16)17-15(22)20-14-18-12(9-3-4-9)7-13(19-14)21-23/h7-10,13-14H,4-6,11-12H2,1-3H3,(H3,24,25,26,27,28,30);5,8,11-12,14H,4,6-7,9-10H2,1-3H3,(H3,22,23,24,25,26,28);6-9,12-13,23H,3-5,10-11H2,1-2H3,(H3,24,25,26,27,28,29);6-9,12-13,23H,5,10-11H2,1-4H3,(H3,24,25,26,27,28,29);4,7,10-11,13,21H,3,5-6,8-9H2,1-2H3,(H3,22,23,24,25,26,27);4-9,25H,2-3H2,1H3,(H3,19,20,21,22,23,24);4-9,25H,1-3H3,(H3,19,20,21,22,23,24);2,5-7,9,23H,3-4H2,1H3,(H3,17,18,19,20,21,22)
InChIKeySFCOORHVYSETIO-UHFFFAOYSA-N
MW3135.74 g/mol
LogP32.51
Rot. Bonds62

About 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea

1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea (PubChem CID 160817650) has the molecular formula C147H186Cl3F10N45O16 and a molecular weight of 3135.74 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea
PubChem CID160817650
Molecular FormulaC147H186Cl3F10N45O16
Molecular Weight3135.74 g/mol
Exact Mass3132.40
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea
SMILESCC(C)c1cc(NO)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.CC(F)(F)Oc1ccc(NC(=O)Nc2nc(NO)cc(C3CC3)n2)cc1.CN(C)CCCNc1cc(C2CC2)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.CNCCCNc1cc(C(C)C)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.CNCCCNc1cc(C2CC2)nc(NC(=O)Nc2ccc(C)c(Cl)c2)n1.CNCCCNc1cc(C2CC2)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.Cc1ccc(NC(=O)Nc2nc(NCCCN(C)C)cc(C3CC3)n2)cc1Cl.Cc1ccc(NC(=O)Nc2nc(NO)cc(C3CC3)n2)cc1Cl
InChIInChI=1S/C21H28F2N6O2.C20H27ClN6O.C20H26F2N6O2.C20H28F2N6O2.C19H25ClN6O.C16H17F2N5O3.C16H19F2N5O3.C15H16ClN5O2/c1-21(22,23)31-16-9-7-15(8-10-16)25-20(30)28-19-26-17(14-5-6-14)13-18(27-19)24-11-4-12-29(2)3;1-13-5-8-15(11-16(13)21)23-20(28)26-19-24-17(14-6-7-14)12-18(25-19)22-9-4-10-27(2)3;1-20(21,22)30-15-8-6-14(7-9-15)25-19(29)28-18-26-16(13-4-5-13)12-17(27-18)24-11-3-10-23-2;1-13(2)16-12-17(24-11-5-10-23-4)27-18(26-16)28-19(29)25-14-6-8-15(9-7-14)30-20(3,21)22;1-12-4-7-14(10-15(12)20)23-19(27)26-18-24-16(13-5-6-13)11-17(25-18)22-9-3-8-21-2;1-16(17,18)26-11-6-4-10(5-7-11)19-15(24)22-14-20-12(9-2-3-9)8-13(21-14)23-25;1-9(2)12-8-13(23-25)21-14(20-12)22-15(24)19-10-4-6-11(7-5-10)26-16(3,17)18;1-8-2-5-10(6-11(8)16)17-15(22)20-14-18-12(9-3-4-9)7-13(19-14)21-23/h7-10,13-14H,4-6,11-12H2,1-3H3,(H3,24,25,26,27,28,30);5,8,11-12,14H,4,6-7,9-10H2,1-3H3,(H3,22,23,24,25,26,28);6-9,12-13,23H,3-5,10-11H2,1-2H3,(H3,24,25,26,27,28,29);6-9,12-13,23H,5,10-11H2,1-4H3,(H3,24,25,26,27,28,29);4,7,10-11,13,21H,3,5-6,8-9H2,1-2H3,(H3,22,23,24,25,26,27);4-9,25H,2-3H2,1H3,(H3,19,20,21,22,23,24);4-9,25H,1-3H3,(H3,19,20,21,22,23,24);2,5-7,9,23H,3-4H2,1H3,(H3,17,18,19,20,21,22)
InChIKeySFCOORHVYSETIO-UHFFFAOYSA-N
XLogP32.51
TPSA780.93 Ų
H-Bond Donors30
H-Bond Acceptors45
Rotatable Bonds62
Heavy Atoms221
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003135.74
LogP ≤ 532.51
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea (CID 160817650) is 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea is CC(C)c1cc(NO)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.CC(F)(F)Oc1ccc(NC(=O)Nc2nc(NO)cc(C3CC3)n2)cc1.CN(C)CCCNc1cc(C2CC2)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.CNCCCNc1cc(C(C)C)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.CNCCCNc1cc(C2CC2)nc(NC(=O)Nc2ccc(C)c(Cl)c2)n1.CNCCCNc1cc(C2CC2)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.Cc1ccc(NC(=O)Nc2nc(NCCCN(C)C)cc(C3CC3)n2)cc1Cl.Cc1ccc(NC(=O)Nc2nc(NO)cc(C3CC3)n2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea?
The InChIKey is SFCOORHVYSETIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N6O2.C20H27ClN6O.C20H26F2N6O2.C20H28F2N6O2.C19H25ClN6O.C16H17F2N5O3.C16H19F2N5O3.C15H16ClN5O2/c1-21(22,23)31-16-9-7-15(8-10-16)25-20(30)28-19-26-17(14-5-6-14)13-18(27-19)24-11-4-12-29(2)3;1-13-5-8-15(11-16(13)21)23-20(28)26-19-24-17(14-6-7-14)12-18(25-19)22-9-4-10-27(2)3;1-20(21,22)30-15-8-6-14(7-9-15)25-19(29)28-18-26-16(13-4-5-13)12-17(27-18)24-11-3-10-23-2;1-13(2)16-12-17(24-11-5-10-23-4)27-18(26-16)28-19(29)25-14-6-8-15(9-7-14)30-20(3,21)22;1-12-4-7-14(10-15(12)20)23-19(27)26-18-24-16(13-5-6-13)11-17(25-18)22-9-3-8-21-2;1-16(17,18)26-11-6-4-10(5-7-11)19-15(24)22-14-20-12(9-2-3-9)8-13(21-14)23-25;1-9(2)12-8-13(23-25)21-14(20-12)22-15(24)19-10-4-6-11(7-5-10)26-16(3,17)18;1-8-2-5-10(6-11(8)16)17-15(22)20-14-18-12(9-3-4-9)7-13(19-14)21-23/h7-10,13-14H,4-6,11-12H2,1-3H3,(H3,24,25,26,27,28,30);5,8,11-12,14H,4,6-7,9-10H2,1-3H3,(H3,22,23,24,25,26,28);6-9,12-13,23H,3-5,10-11H2,1-2H3,(H3,24,25,26,27,28,29);6-9,12-13,23H,5,10-11H2,1-4H3,(H3,24,25,26,27,28,29);4,7,10-11,13,21H,3,5-6,8-9H2,1-2H3,(H3,22,23,24,25,26,27);4-9,25H,2-3H2,1H3,(H3,19,20,21,22,23,24);4-9,25H,1-3H3,(H3,19,20,21,22,23,24);2,5-7,9,23H,3-4H2,1H3,(H3,17,18,19,20,21,22).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea?
1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea has a molecular weight of 3135.74 g/mol, XLogP of 32.51, 62 rotatable bonds, 30 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea is sourced from PubChem (CID 160817650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).