(4S)-4-(4-chlorophenyl)-5-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

C28H27Cl2N5O3 — CID 138753250

About (4S)-4-(4-chlorophenyl)-5-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

(4S)-4-(4-chlorophenyl)-5-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 138753250) has the molecular formula C28H27Cl2N5O3 and a molecular weight of 552.46 g/mol. Its IUPAC name is (4S)-4-(4-chlorophenyl)-5-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

• Compound Name: (4S)-4-(4-chlorophenyl)-5-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
• PubChem CID: 138753250
• Molecular Formula: C28H27Cl2N5O3
• Molecular Weight: 552.46 g/mol
• Exact Mass: 551.15
• IUPAC Name: (4S)-4-(4-chlorophenyl)-5-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
• SMILES: COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N([C@@H](C)c2cccc(Cl)c2)C3=O)c(OC)n1
• InChI: InChI=1S/C28H27Cl2N5O3/c1-15(2)34-24-22(32-25(34)21-14-31-28(38-5)33-26(21)37-4)27(36)35(16(3)18-7-6-8-20(30)13-18)23(24)17-9-11-19(29)12-10-17/h6-16,23H,1-5H3/t16-,23-/m0/s1
• InChIKey: PYBJKPRTJDONOS-HJPURHCSSA-N
• XLogP: 6.55
• TPSA: 82.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.46
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chlorophenyl)-5-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

The IUPAC name of (4S)-4-(4-chlorophenyl)-5-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 138753250) is (4S)-4-(4-chlorophenyl)-5-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

What is the SMILES notation for (4S)-4-(4-chlorophenyl)-5-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

The canonical SMILES for (4S)-4-(4-chlorophenyl)-5-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N([C@@H](C)c2cccc(Cl)c2)C3=O)c(OC)n1.

What is the InChIKey of (4S)-4-(4-chlorophenyl)-5-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

The InChIKey is PYBJKPRTJDONOS-HJPURHCSSA-N. The full InChI is InChI=1S/C28H27Cl2N5O3/c1-15(2)34-24-22(32-25(34)21-14-31-28(38-5)33-26(21)37-4)27(36)35(16(3)18-7-6-8-20(30)13-18)23(24)17-9-11-19(29)12-10-17/h6-16,23H,1-5H3/t16-,23-/m0/s1.

What are the key properties of (4S)-4-(4-chlorophenyl)-5-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

(4S)-4-(4-chlorophenyl)-5-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 552.46 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(4-chlorophenyl)-5-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 138753250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).