heptyl (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C25H27BrFN3O2 — CID 98189177

IUPACheptyl (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCCCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cc(Br)ccc1F
InChIInChI=1S/C25H27BrFN3O2/c1-3-4-5-6-9-14-32-24(31)22-16(2)28-25-29-20-10-7-8-11-21(20)30(25)23(22)18-15-17(26)12-13-19(18)27/h7-8,10-13,15,23H,3-6,9,14H2,1-2H3,(H,28,29)/t23-/m1/s1
InChIKeyLUMVWSDJVHLDDO-HSZRJFAPSA-N
MW500.41 g/mol
LogP6.74
Rot. Bonds8

About heptyl (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

heptyl (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 98189177) has the molecular formula C25H27BrFN3O2 and a molecular weight of 500.41 g/mol. Its IUPAC name is heptyl (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameheptyl (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID98189177
Molecular FormulaC25H27BrFN3O2
Molecular Weight500.41 g/mol
Exact Mass499.13
IUPAC Nameheptyl (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCCCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cc(Br)ccc1F
InChIInChI=1S/C25H27BrFN3O2/c1-3-4-5-6-9-14-32-24(31)22-16(2)28-25-29-20-10-7-8-11-21(20)30(25)23(22)18-15-17(26)12-13-19(18)27/h7-8,10-13,15,23H,3-6,9,14H2,1-2H3,(H,28,29)/t23-/m1/s1
InChIKeyLUMVWSDJVHLDDO-HSZRJFAPSA-N
XLogP6.74
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

heptyl (4R)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 98189163
heptyl 4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 22425851
heptyl (4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 98189223
octyl 2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 46245685
heptyl 4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 22425854
butyl (4S)-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40634073
butyl (4R)-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40634072
2-methoxyethyl (4R)-4-(3,5-difluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342943
ethyl 4-(2,4-dichlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4891181
ethyl (4R)-4-(2,4-dichlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7318927
2-methoxyethyl (4S)-2-methyl-4-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339168
ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093126

Frequently Asked Questions

What is the IUPAC name of heptyl (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of heptyl (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 98189177) is heptyl (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for heptyl (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for heptyl (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCCCCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cc(Br)ccc1F.
What is the InChIKey of heptyl (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is LUMVWSDJVHLDDO-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27BrFN3O2/c1-3-4-5-6-9-14-32-24(31)22-16(2)28-25-29-20-10-7-8-11-21(20)30(25)23(22)18-15-17(26)12-13-19(18)27/h7-8,10-13,15,23H,3-6,9,14H2,1-2H3,(H,28,29)/t23-/m1/s1.
What are the key properties of heptyl (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
heptyl (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 500.41 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 98189177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).