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

C19H19N3O2S — CID 7306022

IUPACethyl (4R)-2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1sccc1C
InChIInChI=1S/C19H19N3O2S/c1-4-24-18(23)15-12(3)20-19-21-13-7-5-6-8-14(13)22(19)16(15)17-11(2)9-10-25-17/h5-10,16H,4H2,1-3H3,(H,20,21)/t16-/m1/s1
InChIKeyLFMSUYZLHIVWQX-MRXNPFEDSA-N
MW353.45 g/mol
LogP4.26
Rot. Bonds3

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

ethyl (4R)-2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 7306022) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is ethyl (4R)-2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID7306022
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Nameethyl (4R)-2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1sccc1C
InChIInChI=1S/C19H19N3O2S/c1-4-24-18(23)15-12(3)20-19-21-13-7-5-6-8-14(13)22(19)16(15)17-11(2)9-10-25-17/h5-10,16H,4H2,1-3H3,(H,20,21)/t16-/m1/s1
InChIKeyLFMSUYZLHIVWQX-MRXNPFEDSA-N
XLogP4.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (4R)-2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate with MolForge

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Related Compounds

prop-2-enyl 2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17198014
ethyl (4S)-4-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342766
ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093126
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
ethyl (4R)-4-(2,4-dichlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7318927
ethyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7306267
cobalt;bis(ethyl (4R)-2-methyl-4-pyridin-1-ium-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate);dichloride
CID 139172391
ethyl 4-(2,4-dichlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4891181
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7307568
ethyl 2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4886385
ethyl (4R)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7318930

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (4R)-2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 7306022) is ethyl (4R)-2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1sccc1C.
What is the InChIKey of ethyl (4R)-2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is LFMSUYZLHIVWQX-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-4-24-18(23)15-12(3)20-19-21-13-7-5-6-8-14(13)22(19)16(15)17-11(2)9-10-25-17/h5-10,16H,4H2,1-3H3,(H,20,21)/t16-/m1/s1.
What are the key properties of ethyl (4R)-2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (4R)-2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 353.45 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 7306022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).