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

C20H19N3O2S — CID 17198014

IUPACprop-2-enyl 2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1sccc1C
InChIInChI=1S/C20H19N3O2S/c1-4-10-25-19(24)16-13(3)21-20-22-14-7-5-6-8-15(14)23(20)17(16)18-12(2)9-11-26-18/h4-9,11,17H,1,10H2,2-3H3,(H,21,22)
InChIKeyVXYFMNKBTFSIIY-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.42
Rot. Bonds4

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

prop-2-enyl 2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 17198014) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is prop-2-enyl 2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID17198014
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Nameprop-2-enyl 2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1sccc1C
InChIInChI=1S/C20H19N3O2S/c1-4-10-25-19(24)16-13(3)21-20-22-14-7-5-6-8-15(14)23(20)17(16)18-12(2)9-11-26-18/h4-9,11,17H,1,10H2,2-3H3,(H,21,22)
InChIKeyVXYFMNKBTFSIIY-UHFFFAOYSA-N
XLogP4.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7306022
prop-2-enyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29101122
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 (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29109228
prop-2-enyl 2-benzylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135793464
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-(2-chloro-5-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228278
prop-2-enyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228310
2-methoxyethyl (4S)-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 92693853

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of prop-2-enyl 2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 17198014) is prop-2-enyl 2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for prop-2-enyl 2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for prop-2-enyl 2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1sccc1C.
What is the InChIKey of prop-2-enyl 2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is VXYFMNKBTFSIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-4-10-25-19(24)16-13(3)21-20-22-14-7-5-6-8-15(14)23(20)17(16)18-12(2)9-11-26-18/h4-9,11,17H,1,10H2,2-3H3,(H,21,22).
What are the key properties of prop-2-enyl 2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
prop-2-enyl 2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 365.46 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 17198014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).