2-methoxyethyl (4R)-4-(3,5-difluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C21H19F2N3O3 — CID 7342943

IUPAC2-methoxyethyl (4R)-4-(3,5-difluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C21H19F2N3O3/c1-12-18(20(27)29-8-7-28-2)19(13-9-14(22)11-15(23)10-13)26-17-6-4-3-5-16(17)25-21(26)24-12/h3-6,9-11,19H,7-8H2,1-2H3,(H,24,25)/t19-/m1/s1
InChIKeyVEEQSDYGUGYZSI-LJQANCHMSA-N
MW399.40 g/mol
LogP3.79
Rot. Bonds5

About 2-methoxyethyl (4R)-4-(3,5-difluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

2-methoxyethyl (4R)-4-(3,5-difluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 7342943) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-methoxyethyl (4R)-4-(3,5-difluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4R)-4-(3,5-difluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID7342943
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name2-methoxyethyl (4R)-4-(3,5-difluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C21H19F2N3O3/c1-12-18(20(27)29-8-7-28-2)19(13-9-14(22)11-15(23)10-13)26-17-6-4-3-5-16(17)25-21(26)24-12/h3-6,9-11,19H,7-8H2,1-2H3,(H,24,25)/t19-/m1/s1
InChIKeyVEEQSDYGUGYZSI-LJQANCHMSA-N
XLogP3.79
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl (4R)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339158
2-methoxyethyl (4S)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7338550
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
2-methoxyethyl (4S)-2-methyl-4-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339168
2-methoxyethyl (4S)-4-(3-butoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 92695372
ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093126
2-methoxyethyl (4R)-2-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7343026
2-methoxyethyl 2-methyl-4-(4-propoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17228297
2-methoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7343024
2-methoxyethyl (4S)-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 92693853
methyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093125

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4R)-4-(3,5-difluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of 2-methoxyethyl (4R)-4-(3,5-difluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 7342943) is 2-methoxyethyl (4R)-4-(3,5-difluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4R)-4-(3,5-difluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl (4R)-4-(3,5-difluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cc(F)cc(F)c1.
What is the InChIKey of 2-methoxyethyl (4R)-4-(3,5-difluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is VEEQSDYGUGYZSI-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c1-12-18(20(27)29-8-7-28-2)19(13-9-14(22)11-15(23)10-13)26-17-6-4-3-5-16(17)25-21(26)24-12/h3-6,9-11,19H,7-8H2,1-2H3,(H,24,25)/t19-/m1/s1.
What are the key properties of 2-methoxyethyl (4R)-4-(3,5-difluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
2-methoxyethyl (4R)-4-(3,5-difluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4R)-4-(3,5-difluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 7342943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).