prop-2-enyl (4S)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C21H18BrN3O2 — CID 41095199

IUPACprop-2-enyl (4S)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc(Br)c1
InChIInChI=1S/C21H18BrN3O2/c1-3-11-27-20(26)18-13(2)23-21-24-16-9-4-5-10-17(16)25(21)19(18)14-7-6-8-15(22)12-14/h3-10,12,19H,1,11H2,2H3,(H,23,24)/t19-/m0/s1
InChIKeyDZUMNECVZVCWLP-IBGZPJMESA-N
MW424.30 g/mol
LogP4.82
Rot. Bonds4

About prop-2-enyl (4S)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

prop-2-enyl (4S)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 41095199) has the molecular formula C21H18BrN3O2 and a molecular weight of 424.30 g/mol. Its IUPAC name is prop-2-enyl (4S)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4S)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID41095199
Molecular FormulaC21H18BrN3O2
Molecular Weight424.30 g/mol
Exact Mass423.06
IUPAC Nameprop-2-enyl (4S)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc(Br)c1
InChIInChI=1S/C21H18BrN3O2/c1-3-11-27-20(26)18-13(2)23-21-24-16-9-4-5-10-17(16)25(21)19(18)14-7-6-8-15(22)12-14/h3-10,12,19H,1,11H2,2H3,(H,23,24)/t19-/m0/s1
InChIKeyDZUMNECVZVCWLP-IBGZPJMESA-N
XLogP4.82
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (4S)-4-(3-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29101058
heptyl (4R)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 98189163
prop-2-enyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29109228
prop-2-enyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29101122
prop-2-enyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29101193
prop-2-enyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29101195
prop-2-enyl 4-(4-ethoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228301
prop-2-enyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228310
prop-2-enyl 2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17198014
prop-2-enyl (7R)-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136690550
methyl (4R)-4-(3-bromophenyl)-2,7,8-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 983047
prop-2-enyl 4-(2-chloro-5-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228278

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of prop-2-enyl (4S)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 41095199) is prop-2-enyl (4S)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for prop-2-enyl (4S)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for prop-2-enyl (4S)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc(Br)c1.
What is the InChIKey of prop-2-enyl (4S)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is DZUMNECVZVCWLP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18BrN3O2/c1-3-11-27-20(26)18-13(2)23-21-24-16-9-4-5-10-17(16)25(21)19(18)14-7-6-8-15(22)12-14/h3-10,12,19H,1,11H2,2H3,(H,23,24)/t19-/m0/s1.
What are the key properties of prop-2-enyl (4S)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
prop-2-enyl (4S)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 424.30 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4S)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 41095199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).