[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C35H42Cl2N6O2 — CID 68579270

About [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 68579270) has the molecular formula C35H42Cl2N6O2 and a molecular weight of 649.67 g/mol. Its IUPAC name is [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
• PubChem CID: 68579270
• Molecular Formula: C35H42Cl2N6O2
• Molecular Weight: 649.67 g/mol
• Exact Mass: 648.27
• IUPAC Name: [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
• SMILES: CCOc1nc(C(C)(C)C)ncc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCC(N2CCCC2)CC1
• InChI: InChI=1S/C35H42Cl2N6O2/c1-5-45-32-28(22-38-33(40-32)35(2,3)4)31-39-29(23-8-12-25(36)13-9-23)30(24-10-14-26(37)15-11-24)43(31)34(44)42-20-16-27(17-21-42)41-18-6-7-19-41/h8-15,22,27,29-30H,5-7,16-21H2,1-4H3
• InChIKey: APYXNSUSOYWZBJ-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 74.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.67
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The IUPAC name of [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 68579270) is [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The canonical SMILES for [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is CCOc1nc(C(C)(C)C)ncc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCC(N2CCCC2)CC1.

What is the InChIKey of [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The InChIKey is APYXNSUSOYWZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42Cl2N6O2/c1-5-45-32-28(22-38-33(40-32)35(2,3)4)31-39-29(23-8-12-25(36)13-9-23)30(24-10-14-26(37)15-11-24)43(31)34(44)42-20-16-27(17-21-42)41-18-6-7-19-41/h8-15,22,27,29-30H,5-7,16-21H2,1-4H3.

What are the key properties of [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 649.67 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 68579270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).