[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2,4-diethoxypyrimidin-5-yl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone

C34H42Cl2N6O5S — CID 25260710

About [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2,4-diethoxypyrimidin-5-yl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone

[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2,4-diethoxypyrimidin-5-yl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone (PubChem CID 25260710) has the molecular formula C34H42Cl2N6O5S and a molecular weight of 717.72 g/mol. Its IUPAC name is [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2,4-diethoxypyrimidin-5-yl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2,4-diethoxypyrimidin-5-yl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
• PubChem CID: 25260710
• Molecular Formula: C34H42Cl2N6O5S
• Molecular Weight: 717.72 g/mol
• Exact Mass: 716.23
• IUPAC Name: [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2,4-diethoxypyrimidin-5-yl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
• SMILES: CCOc1ncc(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCS(C)(=O)=O)CC2)c(OCC)n1
• InChI: InChI=1S/C34H42Cl2N6O5S/c1-6-46-30-28(23-37-31(38-30)47-7-2)29-39-33(3,24-9-13-26(35)14-10-24)34(4,25-11-15-27(36)16-12-25)42(29)32(43)41-20-18-40(19-21-41)17-8-22-48(5,44)45/h9-16,23H,6-8,17-22H2,1-5H3/t33-,34+/m0/s1
• InChIKey: MCYYQLCVTRSXEV-SZAHLOSFSA-N
• XLogP: 5.65
• TPSA: 117.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.72
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2,4-diethoxypyrimidin-5-yl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?

The IUPAC name of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2,4-diethoxypyrimidin-5-yl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone (CID 25260710) is [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2,4-diethoxypyrimidin-5-yl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2,4-diethoxypyrimidin-5-yl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?

The canonical SMILES for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2,4-diethoxypyrimidin-5-yl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone is CCOc1ncc(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCS(C)(=O)=O)CC2)c(OCC)n1.

What is the InChIKey of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2,4-diethoxypyrimidin-5-yl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?

The InChIKey is MCYYQLCVTRSXEV-SZAHLOSFSA-N. The full InChI is InChI=1S/C34H42Cl2N6O5S/c1-6-46-30-28(23-37-31(38-30)47-7-2)29-39-33(3,24-9-13-26(35)14-10-24)34(4,25-11-15-27(36)16-12-25)42(29)32(43)41-20-18-40(19-21-41)17-8-22-48(5,44)45/h9-16,23H,6-8,17-22H2,1-5H3/t33-,34+/m0/s1.

What are the key properties of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2,4-diethoxypyrimidin-5-yl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?

[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2,4-diethoxypyrimidin-5-yl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone has a molecular weight of 717.72 g/mol, XLogP of 5.65, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2,4-diethoxypyrimidin-5-yl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 25260710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).