heptyl (4R)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C25H28BrN3O2 — CID 98189163

IUPACheptyl (4R)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCCCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C25H28BrN3O2/c1-3-4-5-6-9-15-31-24(30)22-17(2)27-25-28-20-13-7-8-14-21(20)29(25)23(22)18-11-10-12-19(26)16-18/h7-8,10-14,16,23H,3-6,9,15H2,1-2H3,(H,27,28)/t23-/m1/s1
InChIKeySUNTZLPRPWWOKI-HSZRJFAPSA-N
MW482.42 g/mol
LogP6.60
Rot. Bonds8

About heptyl (4R)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

heptyl (4R)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 98189163) has the molecular formula C25H28BrN3O2 and a molecular weight of 482.42 g/mol. Its IUPAC name is heptyl (4R)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameheptyl (4R)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID98189163
Molecular FormulaC25H28BrN3O2
Molecular Weight482.42 g/mol
Exact Mass481.14
IUPAC Nameheptyl (4R)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCCCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C25H28BrN3O2/c1-3-4-5-6-9-15-31-24(30)22-17(2)27-25-28-20-13-7-8-14-21(20)29(25)23(22)18-11-10-12-19(26)16-18/h7-8,10-14,16,23H,3-6,9,15H2,1-2H3,(H,27,28)/t23-/m1/s1
InChIKeySUNTZLPRPWWOKI-HSZRJFAPSA-N
XLogP6.60
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.42
LogP ≤ 56.60
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 (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 98189177
prop-2-enyl (4S)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 41095199
2-methoxyethyl (4S)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 92695372
heptyl 4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 22425851
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
heptyl 4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 22425854
octyl 2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 46245685
2-methoxyethyl 4-(4-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228296
2-methoxyethyl (4S)-2-methyl-4-(3-phenoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 41002141
1-[(4R)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 92698642
1-[4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 17035552

Frequently Asked Questions

What is the IUPAC name of heptyl (4R)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of heptyl (4R)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 98189163) is heptyl (4R)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for heptyl (4R)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for heptyl (4R)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCCCCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cccc(Br)c1.
What is the InChIKey of heptyl (4R)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is SUNTZLPRPWWOKI-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H28BrN3O2/c1-3-4-5-6-9-15-31-24(30)22-17(2)27-25-28-20-13-7-8-14-21(20)29(25)23(22)18-11-10-12-19(26)16-18/h7-8,10-14,16,23H,3-6,9,15H2,1-2H3,(H,27,28)/t23-/m1/s1.
What are the key properties of heptyl (4R)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
heptyl (4R)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 482.42 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl (4R)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 98189163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).