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

C20H18FN3O2 — CID 1093126

IUPACethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O2/c1-3-26-19(25)17-12(2)22-20-23-15-6-4-5-7-16(15)24(20)18(17)13-8-10-14(21)11-9-13/h4-11,18H,3H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyIQDJDKJRBRIXBM-SFHVURJKSA-N
MW351.38 g/mol
LogP4.03
Rot. Bonds3

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

ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 1093126) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID1093126
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Nameethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O2/c1-3-26-19(25)17-12(2)22-20-23-15-6-4-5-7-16(15)24(20)18(17)13-8-10-14(21)11-9-13/h4-11,18H,3H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyIQDJDKJRBRIXBM-SFHVURJKSA-N
XLogP4.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4S)-4-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342766
2-methoxyethyl (4R)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339158
methyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093125
methyl 4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 3157892
ethyl (4S)-2-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888691
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7307568
ethyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 92693912
ethyl (4S)-4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888615
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
ethyl (4R)-2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342786

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 1093126) is ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is IQDJDKJRBRIXBM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-3-26-19(25)17-12(2)22-20-23-15-6-4-5-7-16(15)24(20)18(17)13-8-10-14(21)11-9-13/h4-11,18H,3H2,1-2H3,(H,22,23)/t18-/m0/s1.
What are the key properties of ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 351.38 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 1093126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).