2-methoxyethyl 2-methyl-4-(4-propoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C24H27N3O4 — CID 17228297

IUPAC2-methoxyethyl 2-methyl-4-(4-propoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCOc1ccc(C2C(C(=O)OCCOC)=C(C)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C24H27N3O4/c1-4-13-30-18-11-9-17(10-12-18)22-21(23(28)31-15-14-29-3)16(2)25-24-26-19-7-5-6-8-20(19)27(22)24/h5-12,22H,4,13-15H2,1-3H3,(H,25,26)
InChIKeySKMARDXCEMWUPV-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.30
Rot. Bonds8

About 2-methoxyethyl 2-methyl-4-(4-propoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

2-methoxyethyl 2-methyl-4-(4-propoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 17228297) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-methoxyethyl 2-methyl-4-(4-propoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-methyl-4-(4-propoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID17228297
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-methoxyethyl 2-methyl-4-(4-propoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCOc1ccc(C2C(C(=O)OCCOC)=C(C)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C24H27N3O4/c1-4-13-30-18-11-9-17(10-12-18)22-21(23(28)31-15-14-29-3)16(2)25-24-26-19-7-5-6-8-20(19)27(22)24/h5-12,22H,4,13-15H2,1-3H3,(H,25,26)
InChIKeySKMARDXCEMWUPV-UHFFFAOYSA-N
XLogP4.30
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 4-(4-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228296
2-methoxyethyl (4S)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7338550
butyl (4S)-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40634073
butyl (4R)-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40634072
2-methoxyethyl (4S)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 92695372
2-methoxyethyl (4R)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339158
2-methoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7343024
2-methoxyethyl (4R)-4-(3,5-difluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342943
ethyl 4-(3-methoxy-4-propoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228307
2-methoxyethyl (4S)-2-methyl-4-(3-phenoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 41002141
2-methoxyethyl (4S)-2-methyl-4-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339168
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 2-methoxyethyl 2-methyl-4-(4-propoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2-methyl-4-(4-propoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 17228297) is 2-methoxyethyl 2-methyl-4-(4-propoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-methyl-4-(4-propoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-methyl-4-(4-propoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCOc1ccc(C2C(C(=O)OCCOC)=C(C)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of 2-methoxyethyl 2-methyl-4-(4-propoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is SKMARDXCEMWUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-4-13-30-18-11-9-17(10-12-18)22-21(23(28)31-15-14-29-3)16(2)25-24-26-19-7-5-6-8-20(19)27(22)24/h5-12,22H,4,13-15H2,1-3H3,(H,25,26).
What are the key properties of 2-methoxyethyl 2-methyl-4-(4-propoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
2-methoxyethyl 2-methyl-4-(4-propoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-methyl-4-(4-propoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 17228297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).