carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylate;methyl cyclopentanecarboxylate

C75H79Cl4F3N8O9-2 — CID 162048281

About carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylate;methyl cyclopentanecarboxylate

carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylate;methyl cyclopentanecarboxylate (PubChem CID 162048281) has the molecular formula C75H79Cl4F3N8O9-2 and a molecular weight of 1435.31 g/mol. Its IUPAC name is carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylate;methyl cyclopentanecarboxylate.

Molecular Properties

• Compound Name: carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylate;methyl cyclopentanecarboxylate
• PubChem CID: 162048281
• Molecular Formula: C75H79Cl4F3N8O9-2
• Molecular Weight: 1435.31 g/mol
• Exact Mass: 1432.47
• IUPAC Name: carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylate;methyl cyclopentanecarboxylate
• SMILES: C.COC(=O)C1CCCC1.COC(=O)C1CCN(c2ncc(Cc3ccc(OC)c(-c4cccc(Cl)c4)c3F)cn2)C1.COc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cnc(N3CCC(C(=O)O)C3)nc2)c(F)c1-c1cccc(Cl)c1.[CH3-].[CH3-]
• InChI: InChI=1S/C24H23ClFN3O3.C23H21ClFN3O3.C18H13Cl2FN2O.C7H12O2.CH4.2CH3/c1-31-20-7-6-17(22(26)21(20)16-4-3-5-19(25)11-16)10-15-12-27-24(28-13-15)29-9-8-18(14-29)23(30)32-2;1-31-19-6-5-16(21(25)20(19)15-3-2-4-18(24)10-15)9-14-11-26-23(27-12-14)28-8-7-17(13-28)22(29)30;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;1-9-7(8)6-4-2-3-5-6;;;/h3-7,11-13,18H,8-10,14H2,1-2H3;2-6,10-12,17H,7-9,13H2,1H3,(H,29,30);2-6,8-10H,7H2,1H3;6H,2-5H2,1H3;1H4;2*1H3/q;;;;;2*-1
• InChIKey: YYEVWKPBWQMVPY-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 201.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1435.31
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylate;methyl cyclopentanecarboxylate?

The IUPAC name of carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylate;methyl cyclopentanecarboxylate (CID 162048281) is carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylate;methyl cyclopentanecarboxylate.

What is the SMILES notation for carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylate;methyl cyclopentanecarboxylate?

The canonical SMILES for carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylate;methyl cyclopentanecarboxylate is C.COC(=O)C1CCCC1.COC(=O)C1CCN(c2ncc(Cc3ccc(OC)c(-c4cccc(Cl)c4)c3F)cn2)C1.COc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cnc(N3CCC(C(=O)O)C3)nc2)c(F)c1-c1cccc(Cl)c1.[CH3-].[CH3-].

What is the InChIKey of carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylate;methyl cyclopentanecarboxylate?

The InChIKey is YYEVWKPBWQMVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O3.C23H21ClFN3O3.C18H13Cl2FN2O.C7H12O2.CH4.2CH3/c1-31-20-7-6-17(22(26)21(20)16-4-3-5-19(25)11-16)10-15-12-27-24(28-13-15)29-9-8-18(14-29)23(30)32-2;1-31-19-6-5-16(21(25)20(19)15-3-2-4-18(24)10-15)9-14-11-26-23(27-12-14)28-8-7-17(13-28)22(29)30;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;1-9-7(8)6-4-2-3-5-6;;;/h3-7,11-13,18H,8-10,14H2,1-2H3;2-6,10-12,17H,7-9,13H2,1H3,(H,29,30);2-6,8-10H,7H2,1H3;6H,2-5H2,1H3;1H4;2*1H3/q;;;;;2*-1.

What are the key properties of carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylate;methyl cyclopentanecarboxylate?

carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylate;methyl cyclopentanecarboxylate has a molecular weight of 1435.31 g/mol, XLogP of 17.06, 17 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-3-carboxylate;methyl cyclopentanecarboxylate is sourced from PubChem (CID 162048281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).