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

C25H29N3O4 — CID 92695372

IUPAC2-methoxyethyl (4S)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCOc1cccc([C@H]2C(C(=O)OCCOC)=C(C)Nc3nc4ccccc4n32)c1
InChIInChI=1S/C25H29N3O4/c1-4-5-13-31-19-10-8-9-18(16-19)23-22(24(29)32-15-14-30-3)17(2)26-25-27-20-11-6-7-12-21(20)28(23)25/h6-12,16,23H,4-5,13-15H2,1-3H3,(H,26,27)/t23-/m0/s1
InChIKeyUTKPPUSSKCDWME-QHCPKHFHSA-N
MW435.52 g/mol
LogP4.69
Rot. Bonds9

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

2-methoxyethyl (4S)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 92695372) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-methoxyethyl (4S)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4S)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID92695372
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name2-methoxyethyl (4S)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCOc1cccc([C@H]2C(C(=O)OCCOC)=C(C)Nc3nc4ccccc4n32)c1
InChIInChI=1S/C25H29N3O4/c1-4-5-13-31-19-10-8-9-18(16-19)23-22(24(29)32-15-14-30-3)17(2)26-25-27-20-11-6-7-12-21(20)28(23)25/h6-12,16,23H,4-5,13-15H2,1-3H3,(H,26,27)/t23-/m0/s1
InChIKeyUTKPPUSSKCDWME-QHCPKHFHSA-N
XLogP4.69
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.69
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-(3-phenoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 41002141
1-[(4R)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 92698642
1-[4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 17035552
2-methoxyethyl 2-methyl-4-(4-propoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228297
ethyl (4S)-4-(3-butoxyphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 92695368
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 (4R)-4-(3,5-difluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342943
heptyl (4R)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 98189163
2-methoxyethyl (4S)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7338550
2-methoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7343024

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4S)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of 2-methoxyethyl (4S)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 92695372) is 2-methoxyethyl (4S)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4S)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl (4S)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCCOc1cccc([C@H]2C(C(=O)OCCOC)=C(C)Nc3nc4ccccc4n32)c1.
What is the InChIKey of 2-methoxyethyl (4S)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is UTKPPUSSKCDWME-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-4-5-13-31-19-10-8-9-18(16-19)23-22(24(29)32-15-14-30-3)17(2)26-25-27-20-11-6-7-12-21(20)28(23)25/h6-12,16,23H,4-5,13-15H2,1-3H3,(H,26,27)/t23-/m0/s1.
What are the key properties of 2-methoxyethyl (4S)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
2-methoxyethyl (4S)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4S)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 92695372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).