2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol;2-(methylamino)ethanol

C42H43Cl3F2N6O4 — CID 160582539

About 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol;2-(methylamino)ethanol

2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol;2-(methylamino)ethanol (PubChem CID 160582539) has the molecular formula C42H43Cl3F2N6O4 and a molecular weight of 840.20 g/mol. Its IUPAC name is 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol;2-(methylamino)ethanol.

Molecular Properties

• Compound Name: 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol;2-(methylamino)ethanol
• PubChem CID: 160582539
• Molecular Formula: C42H43Cl3F2N6O4
• Molecular Weight: 840.20 g/mol
• Exact Mass: 838.24
• IUPAC Name: 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol;2-(methylamino)ethanol
• SMILES: CNCCO.COc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cnc(N(C)CCO)nc2)c(F)c1-c1cccc(Cl)c1
• InChI: InChI=1S/C21H21ClFN3O2.C18H13Cl2FN2O.C3H9NO/c1-26(8-9-27)21-24-12-14(13-25-21)10-16-6-7-18(28-2)19(20(16)23)15-4-3-5-17(22)11-15;1-24-15-6-5-13(7-11-9-22-18(20)23-10-11)17(21)16(15)12-3-2-4-14(19)8-12;1-4-2-3-5/h3-7,11-13,27H,8-10H2,1-2H3;2-6,8-10H,7H2,1H3;4-5H,2-3H2,1H3
• InChIKey: RBYWTHHPXRLCNQ-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 125.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.20
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol;2-(methylamino)ethanol?

The IUPAC name of 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol;2-(methylamino)ethanol (CID 160582539) is 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol;2-(methylamino)ethanol.

What is the SMILES notation for 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol;2-(methylamino)ethanol?

The canonical SMILES for 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol;2-(methylamino)ethanol is CNCCO.COc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cnc(N(C)CCO)nc2)c(F)c1-c1cccc(Cl)c1.

What is the InChIKey of 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol;2-(methylamino)ethanol?

The InChIKey is RBYWTHHPXRLCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2.C18H13Cl2FN2O.C3H9NO/c1-26(8-9-27)21-24-12-14(13-25-21)10-16-6-7-18(28-2)19(20(16)23)15-4-3-5-17(22)11-15;1-24-15-6-5-13(7-11-9-22-18(20)23-10-11)17(21)16(15)12-3-2-4-14(19)8-12;1-4-2-3-5/h3-7,11-13,27H,8-10H2,1-2H3;2-6,8-10H,7H2,1H3;4-5H,2-3H2,1H3.

What are the key properties of 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol;2-(methylamino)ethanol?

2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol;2-(methylamino)ethanol has a molecular weight of 840.20 g/mol, XLogP of 8.35, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol;2-(methylamino)ethanol is sourced from PubChem (CID 160582539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).