1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C114H149Cl2N17O20S2 — CID 160694390

About 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 160694390) has the molecular formula C114H149Cl2N17O20S2 and a molecular weight of 2212.58 g/mol. Its IUPAC name is 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
• PubChem CID: 160694390
• Molecular Formula: C114H149Cl2N17O20S2
• Molecular Weight: 2212.58 g/mol
• Exact Mass: 2210.00
• IUPAC Name: 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
• SMILES: CCCCN(CCOC)c1cc(-c2ccc(OC)c(OC)c2)nc(-c2cc(Cl)cc(OCC(O)CNC)c2)n1.CCCCN(CCOC)c1cc(-c2ccc(S(C)(=O)=O)cc2)nc(-c2cccc(OCC(O)CNC)c2)n1.CCCCN(CCOC)c1cc(-c2ccc3c(c2)OCCO3)nc(-c2cc(Cl)cc(OCC(O)CNC)c2)n1.CNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3ccc(S(C)(=O)=O)cc3)n2)c1
• InChI: InChI=1S/C29H37ClN4O5.C29H39ClN4O5.C28H35N5O5S.C28H38N4O5S/c1-4-5-8-34(9-10-36-3)28-17-25(20-6-7-26-27(15-20)38-12-11-37-26)32-29(33-28)21-13-22(30)16-24(14-21)39-19-23(35)18-31-2;1-6-7-10-34(11-12-36-3)28-17-25(20-8-9-26(37-4)27(15-20)38-5)32-29(33-28)21-13-22(30)16-24(14-21)39-19-23(35)18-31-2;1-29-18-22(34)19-38-23-7-3-6-21(16-23)28-31-25(20-9-11-24(12-10-20)39(2,36)37)17-26(32-28)30-13-5-15-33-14-4-8-27(33)35;1-5-6-14-32(15-16-36-3)27-18-26(21-10-12-25(13-11-21)38(4,34)35)30-28(31-27)22-8-7-9-24(17-22)37-20-23(33)19-29-2/h6-7,13-17,23,31,35H,4-5,8-12,18-19H2,1-3H3;8-9,13-17,23,31,35H,6-7,10-12,18-19H2,1-5H3;3,6-7,9-12,16-17,22,29,34H,4-5,8,13-15,18-19H2,1-2H3,(H,30,31,32);7-13,17-18,23,29,33H,5-6,14-16,19-20H2,1-4H3
• InChIKey: RPUVHNFRWYMINS-UHFFFAOYSA-N
• XLogP: 15.16
• TPSA: 444.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 58
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2212.58
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 160694390) is 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is CCCCN(CCOC)c1cc(-c2ccc(OC)c(OC)c2)nc(-c2cc(Cl)cc(OCC(O)CNC)c2)n1.CCCCN(CCOC)c1cc(-c2ccc(S(C)(=O)=O)cc2)nc(-c2cccc(OCC(O)CNC)c2)n1.CCCCN(CCOC)c1cc(-c2ccc3c(c2)OCCO3)nc(-c2cc(Cl)cc(OCC(O)CNC)c2)n1.CNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3ccc(S(C)(=O)=O)cc3)n2)c1.

What is the InChIKey of 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The InChIKey is RPUVHNFRWYMINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O5.C29H39ClN4O5.C28H35N5O5S.C28H38N4O5S/c1-4-5-8-34(9-10-36-3)28-17-25(20-6-7-26-27(15-20)38-12-11-37-26)32-29(33-28)21-13-22(30)16-24(14-21)39-19-23(35)18-31-2;1-6-7-10-34(11-12-36-3)28-17-25(20-8-9-26(37-4)27(15-20)38-5)32-29(33-28)21-13-22(30)16-24(14-21)39-19-23(35)18-31-2;1-29-18-22(34)19-38-23-7-3-6-21(16-23)28-31-25(20-9-11-24(12-10-20)39(2,36)37)17-26(32-28)30-13-5-15-33-14-4-8-27(33)35;1-5-6-14-32(15-16-36-3)27-18-26(21-10-12-25(13-11-21)38(4,34)35)30-28(31-27)22-8-7-9-24(17-22)37-20-23(33)19-29-2/h6-7,13-17,23,31,35H,4-5,8-12,18-19H2,1-3H3;8-9,13-17,23,31,35H,6-7,10-12,18-19H2,1-5H3;3,6-7,9-12,16-17,22,29,34H,4-5,8,13-15,18-19H2,1-2H3,(H,30,31,32);7-13,17-18,23,29,33H,5-6,14-16,19-20H2,1-4H3.

What are the key properties of 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 2212.58 g/mol, XLogP of 15.16, 58 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[butyl(2-methoxyethyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 160694390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).