4-chloro-2-methylpyrimidine;(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carboxylate

C56H68ClN9O9 — CID 158993987

About 4-chloro-2-methylpyrimidine;(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carboxylate

4-chloro-2-methylpyrimidine;(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carboxylate (PubChem CID 158993987) has the molecular formula C56H68ClN9O9 and a molecular weight of 1046.67 g/mol. Its IUPAC name is 4-chloro-2-methylpyrimidine;(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: 4-chloro-2-methylpyrimidine;(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carboxylate
• PubChem CID: 158993987
• Molecular Formula: C56H68ClN9O9
• Molecular Weight: 1046.67 g/mol
• Exact Mass: 1045.48
• IUPAC Name: 4-chloro-2-methylpyrimidine;(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carboxylate
• SMILES: COC(=O)[C@]1(C)CN(c2ccnc(C)n2)C[C@H]1c1ccc(OC)cc1.COC(=O)[C@]1(C)CNC[C@H]1c1ccc(OC)cc1.COc1ccc([C@@H]2CN(c3ccnc(C)n3)C[C@@]2(C)C(=O)O)cc1.Cc1nccc(Cl)n1
• InChI: InChI=1S/C19H23N3O3.C18H21N3O3.C14H19NO3.C5H5ClN2/c1-13-20-10-9-17(21-13)22-11-16(19(2,12-22)18(23)25-4)14-5-7-15(24-3)8-6-14;1-12-19-9-8-16(20-12)21-10-15(18(2,11-21)17(22)23)13-4-6-14(24-3)7-5-13;1-14(13(16)18-3)9-15-8-12(14)10-4-6-11(17-2)7-5-10;1-4-7-3-2-5(6)8-4/h5-10,16H,11-12H2,1-4H3;4-9,15H,10-11H2,1-3H3,(H,22,23);4-7,12,15H,8-9H2,1-3H3;2-3H,1H3/t16-,19+;15-,18+;12-,14+;/m000./s1
• InChIKey: JQMWZIMUGUXKPB-AJBVBPPUSA-N
• XLogP: 8.06
• TPSA: 213.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.67
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylpyrimidine;(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carboxylate?

The IUPAC name of 4-chloro-2-methylpyrimidine;(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carboxylate (CID 158993987) is 4-chloro-2-methylpyrimidine;(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carboxylate.

What is the SMILES notation for 4-chloro-2-methylpyrimidine;(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carboxylate?

The canonical SMILES for 4-chloro-2-methylpyrimidine;(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carboxylate is COC(=O)[C@]1(C)CN(c2ccnc(C)n2)C[C@H]1c1ccc(OC)cc1.COC(=O)[C@]1(C)CNC[C@H]1c1ccc(OC)cc1.COc1ccc([C@@H]2CN(c3ccnc(C)n3)C[C@@]2(C)C(=O)O)cc1.Cc1nccc(Cl)n1.

What is the InChIKey of 4-chloro-2-methylpyrimidine;(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carboxylate?

The InChIKey is JQMWZIMUGUXKPB-AJBVBPPUSA-N. The full InChI is InChI=1S/C19H23N3O3.C18H21N3O3.C14H19NO3.C5H5ClN2/c1-13-20-10-9-17(21-13)22-11-16(19(2,12-22)18(23)25-4)14-5-7-15(24-3)8-6-14;1-12-19-9-8-16(20-12)21-10-15(18(2,11-21)17(22)23)13-4-6-14(24-3)7-5-13;1-14(13(16)18-3)9-15-8-12(14)10-4-6-11(17-2)7-5-10;1-4-7-3-2-5(6)8-4/h5-10,16H,11-12H2,1-4H3;4-9,15H,10-11H2,1-3H3,(H,22,23);4-7,12,15H,8-9H2,1-3H3;2-3H,1H3/t16-,19+;15-,18+;12-,14+;/m000./s1.

What are the key properties of 4-chloro-2-methylpyrimidine;(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carboxylate?

4-chloro-2-methylpyrimidine;(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carboxylate has a molecular weight of 1046.67 g/mol, XLogP of 8.06, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-methylpyrimidine;(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate;methyl (3S,4S)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 158993987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).