ethyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C23H25N3O5 — CID 7306267

IUPACethyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C23H25N3O5/c1-6-31-22(27)20-13(2)24-23-25-15-9-7-8-10-16(15)26(23)21(20)14-11-18(29-4)19(30-5)12-17(14)28-3/h7-12,21H,6H2,1-5H3,(H,24,25)/t21-/m0/s1
InChIKeyYCBVBQSFBFHCBP-NRFANRHFSA-N
MW423.47 g/mol
LogP3.91
Rot. Bonds6

About ethyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 7306267) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID7306267
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Nameethyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C23H25N3O5/c1-6-31-22(27)20-13(2)24-23-25-15-9-7-8-10-16(15)26(23)21(20)14-11-18(29-4)19(30-5)12-17(14)28-3/h7-12,21H,6H2,1-5H3,(H,24,25)/t21-/m0/s1
InChIKeyYCBVBQSFBFHCBP-NRFANRHFSA-N
XLogP3.91
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7336824
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7307568
ethyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342790
ethyl 2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4886385
ethyl (4R)-2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342786
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 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228307
ethyl 4-(2,4-dichlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4891181
ethyl (4R)-4-(2,4-dichlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7318927
ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093126
ethyl (4S)-4-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342766

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 7306267) is ethyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)cc1OC.
What is the InChIKey of ethyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is YCBVBQSFBFHCBP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-6-31-22(27)20-13(2)24-23-25-15-9-7-8-10-16(15)26(23)21(20)14-11-18(29-4)19(30-5)12-17(14)28-3/h7-12,21H,6H2,1-5H3,(H,24,25)/t21-/m0/s1.
What are the key properties of ethyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 7306267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).