heptyl (4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C26H28ClF2N3O3 — CID 98189223

About heptyl (4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

heptyl (4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 98189223) has the molecular formula C26H28ClF2N3O3 and a molecular weight of 503.98 g/mol. Its IUPAC name is heptyl (4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

• Compound Name: heptyl (4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
• PubChem CID: 98189223
• Molecular Formula: C26H28ClF2N3O3
• Molecular Weight: 503.98 g/mol
• Exact Mass: 503.18
• IUPAC Name: heptyl (4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
• SMILES: CCCCCCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cc(Cl)ccc1OC(F)F
• InChI: InChI=1S/C26H28ClF2N3O3/c1-3-4-5-6-9-14-34-24(33)22-16(2)30-26-31-19-10-7-8-11-20(19)32(26)23(22)18-15-17(27)12-13-21(18)35-25(28)29/h7-8,10-13,15,23,25H,3-6,9,14H2,1-2H3,(H,30,31)/t23-/m0/s1
• InChIKey: OAPSHYQHBVNJDP-QHCPKHFHSA-N
• XLogP: 7.09
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.98
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of heptyl (4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

The IUPAC name of heptyl (4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 98189223) is heptyl (4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

What is the SMILES notation for heptyl (4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

The canonical SMILES for heptyl (4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCCCCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cc(Cl)ccc1OC(F)F.

What is the InChIKey of heptyl (4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

The InChIKey is OAPSHYQHBVNJDP-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28ClF2N3O3/c1-3-4-5-6-9-14-34-24(33)22-16(2)30-26-31-19-10-7-8-11-20(19)32(26)23(22)18-15-17(27)12-13-21(18)35-25(28)29/h7-8,10-13,15,23,25H,3-6,9,14H2,1-2H3,(H,30,31)/t23-/m0/s1.

What are the key properties of heptyl (4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

heptyl (4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 503.98 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for heptyl (4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 98189223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).