ethyl 2-[[2-[2-(4-fluorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10-yl]acetyl]amino]benzoate

C27H21FN4O4 — CID 45031679

IUPACethyl 2-[[2-[2-(4-fluorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1c2ccccc2n2c(=O)cc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C27H21FN4O4/c1-2-36-26(35)19-7-3-4-8-20(19)29-24(33)16-31-22-9-5-6-10-23(22)32-25(34)15-21(30-27(31)32)17-11-13-18(28)14-12-17/h3-15H,2,16H2,1H3,(H,29,33)
InChIKeyVMDMWYPRIVSQOK-UHFFFAOYSA-N
MW484.49 g/mol
LogP4.27
Rot. Bonds6

About ethyl 2-[[2-[2-(4-fluorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10-yl]acetyl]amino]benzoate

ethyl 2-[[2-[2-(4-fluorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10-yl]acetyl]amino]benzoate (PubChem CID 45031679) has the molecular formula C27H21FN4O4 and a molecular weight of 484.49 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(4-fluorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(4-fluorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10-yl]acetyl]amino]benzoate
PubChem CID45031679
Molecular FormulaC27H21FN4O4
Molecular Weight484.49 g/mol
Exact Mass484.15
IUPAC Nameethyl 2-[[2-[2-(4-fluorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1c2ccccc2n2c(=O)cc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C27H21FN4O4/c1-2-36-26(35)19-7-3-4-8-20(19)29-24(33)16-31-22-9-5-6-10-23(22)32-25(34)15-21(30-27(31)32)17-11-13-18(28)14-12-17/h3-15H,2,16H2,1H3,(H,29,33)
InChIKeyVMDMWYPRIVSQOK-UHFFFAOYSA-N
XLogP4.27
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[2-(4-fluorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(2,6-dimethylphenyl)-2-[2-(4-fluorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10-yl]acetamide
CID 45031658
N-(3,4-dimethylphenyl)-2-(4-oxo-2-phenylpyrimido[1,2-a]benzimidazol-10-yl)acetamide
CID 45031629
ethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 8543081
ethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate
CID 7748156
ethyl 2-[[2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]benzoate
CID 30935895
ethyl 2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]benzoate
CID 41376478
N-(3-methylsulfanylphenyl)-2-(4-oxo-2-pyridin-4-ylpyrimido[1,2-a]benzimidazol-10-yl)acetamide
CID 45031465
N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-pyridin-4-ylpyrimido[1,2-a]benzimidazol-10-yl)acetamide
CID 45031456
ethyl 2-[[2-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate
CID 91887249
ethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzoate
CID 4055331
ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748491
ethyl 2-[[2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)acetyl]amino]benzoate
CID 39768507

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(4-fluorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[2-(4-fluorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10-yl]acetyl]amino]benzoate (CID 45031679) is ethyl 2-[[2-[2-(4-fluorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[2-(4-fluorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[2-(4-fluorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1c2ccccc2n2c(=O)cc(-c3ccc(F)cc3)nc12.
What is the InChIKey of ethyl 2-[[2-[2-(4-fluorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10-yl]acetyl]amino]benzoate?
The InChIKey is VMDMWYPRIVSQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O4/c1-2-36-26(35)19-7-3-4-8-20(19)29-24(33)16-31-22-9-5-6-10-23(22)32-25(34)15-21(30-27(31)32)17-11-13-18(28)14-12-17/h3-15H,2,16H2,1H3,(H,29,33).
What are the key properties of ethyl 2-[[2-[2-(4-fluorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[2-(4-fluorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10-yl]acetyl]amino]benzoate has a molecular weight of 484.49 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(4-fluorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10-yl]acetyl]amino]benzoate is sourced from PubChem (CID 45031679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).