butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate

C31H42F2N6O3 — CID 118891712

About butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate

butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate (PubChem CID 118891712) has the molecular formula C31H42F2N6O3 and a molecular weight of 584.71 g/mol. Its IUPAC name is butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate
• PubChem CID: 118891712
• Molecular Formula: C31H42F2N6O3
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.33
• IUPAC Name: butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate
• SMILES: CCCCOC(=O)NC1CCC(CCCc2cc(-n3c(C(F)F)nc4ccc(C)cc43)nc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C31H42F2N6O3/c1-3-4-16-42-31(40)35-23-11-9-22(10-12-23)6-5-7-24-20-27(37-30(34-24)38-14-17-41-18-15-38)39-26-19-21(2)8-13-25(26)36-29(39)28(32)33/h8,13,19-20,22-23,28H,3-7,9-12,14-18H2,1-2H3,(H,35,40)
• InChIKey: NKISDXNBAQXLTQ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate?

The IUPAC name of butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate (CID 118891712) is butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate.

What is the SMILES notation for butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate?

The canonical SMILES for butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate is CCCCOC(=O)NC1CCC(CCCc2cc(-n3c(C(F)F)nc4ccc(C)cc43)nc(N3CCOCC3)n2)CC1.

What is the InChIKey of butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate?

The InChIKey is NKISDXNBAQXLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2N6O3/c1-3-4-16-42-31(40)35-23-11-9-22(10-12-23)6-5-7-24-20-27(37-30(34-24)38-14-17-41-18-15-38)39-26-19-21(2)8-13-25(26)36-29(39)28(32)33/h8,13,19-20,22-23,28H,3-7,9-12,14-18H2,1-2H3,(H,35,40).

What are the key properties of butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate?

butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate has a molecular weight of 584.71 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate is sourced from PubChem (CID 118891712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).