bis(1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea);1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)-3-methylphenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(2-hydroxyethylamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]urea;N-[3-[[6-methyl-2-[(4-propan-2-yloxyphenyl)carbamoylamino]pyrimidin-4-yl]amino]propyl]acetamide

C144H187Cl4F12N45O19S — CID 160713861

About bis(1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea);1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)-3-methylphenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(2-hydroxyethylamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]urea;N-[3-[[6-methyl-2-[(4-propan-2-yloxyphenyl)carbamoylamino]pyrimidin-4-yl]amino]propyl]acetamide

bis(1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea);1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)-3-methylphenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(2-hydroxyethylamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]urea;N-[3-[[6-methyl-2-[(4-propan-2-yloxyphenyl)carbamoylamino]pyrimidin-4-yl]amino]propyl]acetamide (PubChem CID 160713861) has the molecular formula C144H187Cl4F12N45O19S and a molecular weight of 3254.23 g/mol. Its IUPAC name is bis(1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea);1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)-3-methylphenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(2-hydroxyethylamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]urea;N-[3-[[6-methyl-2-[(4-propan-2-yloxyphenyl)carbamoylamino]pyrimidin-4-yl]amino]propyl]acetamide.

Molecular Properties

• Compound Name: bis(1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea);1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)-3-methylphenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(2-hydroxyethylamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]urea;N-[3-[[6-methyl-2-[(4-propan-2-yloxyphenyl)carbamoylamino]pyrimidin-4-yl]amino]propyl]acetamide
• PubChem CID: 160713861
• Molecular Formula: C144H187Cl4F12N45O19S
• Molecular Weight: 3254.23 g/mol
• Exact Mass: 3250.33
• IUPAC Name: bis(1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea);1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)-3-methylphenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(2-hydroxyethylamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]urea;N-[3-[[6-methyl-2-[(4-propan-2-yloxyphenyl)carbamoylamino]pyrimidin-4-yl]amino]propyl]acetamide
• SMILES: CC(=O)NCCCNc1cc(C)nc(NC(=O)Nc2ccc(OC(C)C)cc2)n1.CNc1cc(C)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.Cc1cc(NC(=O)Nc2nccc(NCCCN(C)C)n2)ccc1Cl.Cc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc(OC(C)(F)F)c(C)c2)n1.Cc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc(OC(C)(F)F)c(Cl)c2)n1.Cc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc(OC(C)(F)F)c(Cl)c2)n1.Cc1cc(NCCCS(C)(=O)=O)nc(NC(=O)Nc2ccc(OC(C)(F)F)c(Cl)c2)n1.Cc1cc(NCCO)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1
• InChI: InChI=1S/C20H28F2N6O2.C20H28N6O3.2C19H25ClF2N6O2.C18H22ClF2N5O4S.C17H23ClN6O.C16H19F2N5O3.C15H17F2N5O2/c1-13-11-15(7-8-16(13)30-20(3,21)22)25-19(29)27-18-24-14(2)12-17(26-18)23-9-6-10-28(4)5;1-13(2)29-17-8-6-16(7-9-17)24-20(28)26-19-23-14(3)12-18(25-19)22-11-5-10-21-15(4)27;2*1-12-10-16(23-8-5-9-28(3)4)26-17(24-12)27-18(29)25-13-6-7-15(14(20)11-13)30-19(2,21)22;1-11-9-15(22-7-4-8-31(3,28)29)25-16(23-11)26-17(27)24-12-5-6-14(13(19)10-12)30-18(2,20)21;1-12-11-13(5-6-14(12)18)21-17(25)23-16-20-9-7-15(22-16)19-8-4-10-24(2)3;1-10-9-13(19-7-8-24)22-14(20-10)23-15(25)21-11-3-5-12(6-4-11)26-16(2,17)18;1-9-8-12(18-3)21-13(19-9)22-14(23)20-10-4-6-11(7-5-10)24-15(2,16)17/h7-8,11-12H,6,9-10H2,1-5H3,(H3,23,24,25,26,27,29);6-9,12-13H,5,10-11H2,1-4H3,(H,21,27)(H3,22,23,24,25,26,28);2*6-7,10-11H,5,8-9H2,1-4H3,(H3,23,24,25,26,27,29);5-6,9-10H,4,7-8H2,1-3H3,(H3,22,23,24,25,26,27);5-7,9,11H,4,8,10H2,1-3H3,(H3,19,20,21,22,23,25);3-6,9,24H,7-8H2,1-2H3,(H3,19,20,21,22,23,25);4-8H,1-3H3,(H3,18,19,20,21,22,23)
• InChIKey: RSFARVNDYDLCAB-UHFFFAOYSA-N
• XLogP: 29.78
• TPSA: 792.56 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 47
• Rotatable Bonds: 64
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3254.23
LogP ≤ 5	29.78
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea);1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)-3-methylphenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(2-hydroxyethylamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]urea;N-[3-[[6-methyl-2-[(4-propan-2-yloxyphenyl)carbamoylamino]pyrimidin-4-yl]amino]propyl]acetamide?

The IUPAC name of bis(1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea);1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)-3-methylphenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(2-hydroxyethylamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]urea;N-[3-[[6-methyl-2-[(4-propan-2-yloxyphenyl)carbamoylamino]pyrimidin-4-yl]amino]propyl]acetamide (CID 160713861) is bis(1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea);1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)-3-methylphenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(2-hydroxyethylamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]urea;N-[3-[[6-methyl-2-[(4-propan-2-yloxyphenyl)carbamoylamino]pyrimidin-4-yl]amino]propyl]acetamide.

What is the SMILES notation for bis(1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea);1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)-3-methylphenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(2-hydroxyethylamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]urea;N-[3-[[6-methyl-2-[(4-propan-2-yloxyphenyl)carbamoylamino]pyrimidin-4-yl]amino]propyl]acetamide?

The canonical SMILES for bis(1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea);1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)-3-methylphenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(2-hydroxyethylamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]urea;N-[3-[[6-methyl-2-[(4-propan-2-yloxyphenyl)carbamoylamino]pyrimidin-4-yl]amino]propyl]acetamide is CC(=O)NCCCNc1cc(C)nc(NC(=O)Nc2ccc(OC(C)C)cc2)n1.CNc1cc(C)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.Cc1cc(NC(=O)Nc2nccc(NCCCN(C)C)n2)ccc1Cl.Cc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc(OC(C)(F)F)c(C)c2)n1.Cc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc(OC(C)(F)F)c(Cl)c2)n1.Cc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc(OC(C)(F)F)c(Cl)c2)n1.Cc1cc(NCCCS(C)(=O)=O)nc(NC(=O)Nc2ccc(OC(C)(F)F)c(Cl)c2)n1.Cc1cc(NCCO)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.

What is the InChIKey of bis(1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea);1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)-3-methylphenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(2-hydroxyethylamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]urea;N-[3-[[6-methyl-2-[(4-propan-2-yloxyphenyl)carbamoylamino]pyrimidin-4-yl]amino]propyl]acetamide?

The InChIKey is RSFARVNDYDLCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N6O2.C20H28N6O3.2C19H25ClF2N6O2.C18H22ClF2N5O4S.C17H23ClN6O.C16H19F2N5O3.C15H17F2N5O2/c1-13-11-15(7-8-16(13)30-20(3,21)22)25-19(29)27-18-24-14(2)12-17(26-18)23-9-6-10-28(4)5;1-13(2)29-17-8-6-16(7-9-17)24-20(28)26-19-23-14(3)12-18(25-19)22-11-5-10-21-15(4)27;2*1-12-10-16(23-8-5-9-28(3)4)26-17(24-12)27-18(29)25-13-6-7-15(14(20)11-13)30-19(2,21)22;1-11-9-15(22-7-4-8-31(3,28)29)25-16(23-11)26-17(27)24-12-5-6-14(13(19)10-12)30-18(2,20)21;1-12-11-13(5-6-14(12)18)21-17(25)23-16-20-9-7-15(22-16)19-8-4-10-24(2)3;1-10-9-13(19-7-8-24)22-14(20-10)23-15(25)21-11-3-5-12(6-4-11)26-16(2,17)18;1-9-8-12(18-3)21-13(19-9)22-14(23)20-10-4-6-11(7-5-10)24-15(2,16)17/h7-8,11-12H,6,9-10H2,1-5H3,(H3,23,24,25,26,27,29);6-9,12-13H,5,10-11H2,1-4H3,(H,21,27)(H3,22,23,24,25,26,28);2*6-7,10-11H,5,8-9H2,1-4H3,(H3,23,24,25,26,27,29);5-6,9-10H,4,7-8H2,1-3H3,(H3,22,23,24,25,26,27);5-7,9,11H,4,8,10H2,1-3H3,(H3,19,20,21,22,23,25);3-6,9,24H,7-8H2,1-2H3,(H3,19,20,21,22,23,25);4-8H,1-3H3,(H3,18,19,20,21,22,23).

What are the key properties of bis(1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea);1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)-3-methylphenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(2-hydroxyethylamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]urea;N-[3-[[6-methyl-2-[(4-propan-2-yloxyphenyl)carbamoylamino]pyrimidin-4-yl]amino]propyl]acetamide?

bis(1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea);1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)-3-methylphenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(2-hydroxyethylamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]urea;N-[3-[[6-methyl-2-[(4-propan-2-yloxyphenyl)carbamoylamino]pyrimidin-4-yl]amino]propyl]acetamide has a molecular weight of 3254.23 g/mol, XLogP of 29.78, 64 rotatable bonds, 26 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea);1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)-3-methylphenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(2-hydroxyethylamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]urea;N-[3-[[6-methyl-2-[(4-propan-2-yloxyphenyl)carbamoylamino]pyrimidin-4-yl]amino]propyl]acetamide is sourced from PubChem (CID 160713861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).