tert-butyl 2-(3,4-dimethoxyphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C24H27N3O4 — CID 135817274

IUPACtert-butyl 2-(3,4-dimethoxyphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCOc1ccc(C2Nc3nc4ccccc4n3C(C)=C2C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C24H27N3O4/c1-14-20(22(28)31-24(2,3)4)21(15-11-12-18(29-5)19(13-15)30-6)26-23-25-16-9-7-8-10-17(16)27(14)23/h7-13,21H,1-6H3,(H,25,26)
InChIKeyAMCIYRQPFLRONM-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.79
Rot. Bonds4

About tert-butyl 2-(3,4-dimethoxyphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

tert-butyl 2-(3,4-dimethoxyphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 135817274) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is tert-butyl 2-(3,4-dimethoxyphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3,4-dimethoxyphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID135817274
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nametert-butyl 2-(3,4-dimethoxyphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCOc1ccc(C2Nc3nc4ccccc4n3C(C)=C2C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C24H27N3O4/c1-14-20(22(28)31-24(2,3)4)21(15-11-12-18(29-5)19(13-15)30-6)26-23-25-16-9-7-8-10-17(16)27(14)23/h7-13,21H,1-6H3,(H,25,26)
InChIKeyAMCIYRQPFLRONM-UHFFFAOYSA-N
XLogP4.79
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-(3,4-dimethoxyphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-(diethylamino)phenyl]-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135817255
benzyl 2-(4-bromophenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135817266
(2R)-2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 135935216
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7307568
methyl (6S)-6-(3,4-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 748022
N-(2,4-dimethylphenyl)-4-methyl-2-(4-methylsulfanylphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 135842784
ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888605
methyl (6S)-3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192374
(2S,4S)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671401
(4S)-N-(3-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707285
(4R)-4-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 41002168
(2R)-N-(2,4-dimethylphenyl)-4-methyl-2-(4-pentoxyphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 135886826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,4-dimethoxyphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of tert-butyl 2-(3,4-dimethoxyphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 135817274) is tert-butyl 2-(3,4-dimethoxyphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for tert-butyl 2-(3,4-dimethoxyphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for tert-butyl 2-(3,4-dimethoxyphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is COc1ccc(C2Nc3nc4ccccc4n3C(C)=C2C(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl 2-(3,4-dimethoxyphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is AMCIYRQPFLRONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-14-20(22(28)31-24(2,3)4)21(15-11-12-18(29-5)19(13-15)30-6)26-23-25-16-9-7-8-10-17(16)27(14)23/h7-13,21H,1-6H3,(H,25,26).
What are the key properties of tert-butyl 2-(3,4-dimethoxyphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
tert-butyl 2-(3,4-dimethoxyphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,4-dimethoxyphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 135817274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).