prop-2-enyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C25H21N3O2 — CID 29101122

IUPACprop-2-enyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C25H21N3O2/c1-3-15-30-24(29)22-16(2)26-25-27-20-13-6-7-14-21(20)28(25)23(22)19-12-8-10-17-9-4-5-11-18(17)19/h3-14,23H,1,15H2,2H3,(H,26,27)/t23-/m1/s1
InChIKeyUJHIMNZDCFYXHP-HSZRJFAPSA-N
MW395.46 g/mol
LogP5.21
Rot. Bonds4

About prop-2-enyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

prop-2-enyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29101122) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is prop-2-enyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID29101122
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Nameprop-2-enyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C25H21N3O2/c1-3-15-30-24(29)22-16(2)26-25-27-20-13-6-7-14-21(20)28(25)23(22)19-12-8-10-17-9-4-5-11-18(17)19/h3-14,23H,1,15H2,2H3,(H,26,27)/t23-/m1/s1
InChIKeyUJHIMNZDCFYXHP-HSZRJFAPSA-N
XLogP5.21
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.21
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

2-methoxyethyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7343026
prop-2-enyl (4S)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 41095199
prop-2-enyl (4S)-4-(3-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29101058
prop-2-enyl 2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17198014
prop-2-enyl 4-(2-chloro-5-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228278
ethyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342790
prop-2-enyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29109228
ethyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7307565
ethyl 4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4860234
2-methoxyethyl (4S)-2-methyl-4-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339168
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 (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29101193

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of prop-2-enyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29101122) is prop-2-enyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for prop-2-enyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for prop-2-enyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cccc2ccccc12.
What is the InChIKey of prop-2-enyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is UJHIMNZDCFYXHP-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-3-15-30-24(29)22-16(2)26-25-27-20-13-6-7-14-21(20)28(25)23(22)19-12-8-10-17-9-4-5-11-18(17)19/h3-14,23H,1,15H2,2H3,(H,26,27)/t23-/m1/s1.
What are the key properties of prop-2-enyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
prop-2-enyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29101122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).