2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;(3R)-1-methylpyrrolidin-3-ol

C46H47Cl3F2N6O4 — CID 160907726

About 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;(3R)-1-methylpyrrolidin-3-ol

2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;(3R)-1-methylpyrrolidin-3-ol (PubChem CID 160907726) has the molecular formula C46H47Cl3F2N6O4 and a molecular weight of 892.27 g/mol. Its IUPAC name is 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;(3R)-1-methylpyrrolidin-3-ol.

Molecular Properties

• Compound Name: 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;(3R)-1-methylpyrrolidin-3-ol
• PubChem CID: 160907726
• Molecular Formula: C46H47Cl3F2N6O4
• Molecular Weight: 892.27 g/mol
• Exact Mass: 890.27
• IUPAC Name: 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;(3R)-1-methylpyrrolidin-3-ol
• SMILES: CN1CC[C@@H](O)C1.COc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cnc(O[C@@H]3CCN(C)C3)nc2)c(F)c1-c1cccc(Cl)c1
• InChI: InChI=1S/C23H23ClFN3O2.C18H13Cl2FN2O.C5H11NO/c1-28-9-8-19(14-28)30-23-26-12-15(13-27-23)10-17-6-7-20(29-2)21(22(17)25)16-4-3-5-18(24)11-16;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;1-6-3-2-5(7)4-6/h3-7,11-13,19H,8-10,14H2,1-2H3;2-6,8-10H,7H2,1H3;5,7H,2-4H2,1H3/t19-;;5-/m1.1/s1
• InChIKey: SQJDIUMHXZRVNH-HBRITITKSA-N
• XLogP: 9.49
• TPSA: 105.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.27
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	1
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;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;(3R)-1-methylpyrrolidin-3-ol?

The IUPAC name of 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;(3R)-1-methylpyrrolidin-3-ol (CID 160907726) is 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;(3R)-1-methylpyrrolidin-3-ol.

What is the SMILES notation for 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;(3R)-1-methylpyrrolidin-3-ol?

The canonical SMILES for 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;(3R)-1-methylpyrrolidin-3-ol is CN1CC[C@@H](O)C1.COc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cnc(O[C@@H]3CCN(C)C3)nc2)c(F)c1-c1cccc(Cl)c1.

What is the InChIKey of 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;(3R)-1-methylpyrrolidin-3-ol?

The InChIKey is SQJDIUMHXZRVNH-HBRITITKSA-N. The full InChI is InChI=1S/C23H23ClFN3O2.C18H13Cl2FN2O.C5H11NO/c1-28-9-8-19(14-28)30-23-26-12-15(13-27-23)10-17-6-7-20(29-2)21(22(17)25)16-4-3-5-18(24)11-16;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;1-6-3-2-5(7)4-6/h3-7,11-13,19H,8-10,14H2,1-2H3;2-6,8-10H,7H2,1H3;5,7H,2-4H2,1H3/t19-;;5-/m1.1/s1.

What are the key properties of 2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;(3R)-1-methylpyrrolidin-3-ol?

2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;(3R)-1-methylpyrrolidin-3-ol has a molecular weight of 892.27 g/mol, XLogP of 9.49, 10 rotatable bonds, 1 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;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;(3R)-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 160907726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).