2,2,2-trifluoroethyl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C18H14F3N3O2S — CID 155559181

IUPAC2,2,2-trifluoroethyl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)OCC(F)(F)F)C(c2cccs2)n2c(nc3ccccc32)N1
InChIInChI=1S/C18H14F3N3O2S/c1-10-14(16(25)26-9-18(19,20)21)15(13-7-4-8-27-13)24-12-6-3-2-5-11(12)23-17(24)22-10/h2-8,15H,9H2,1H3,(H,22,23)
InChIKeyKQAIFFOXWIJWFZ-UHFFFAOYSA-N
MW393.39 g/mol
LogP4.49
Rot. Bonds3

About 2,2,2-trifluoroethyl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

2,2,2-trifluoroethyl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 155559181) has the molecular formula C18H14F3N3O2S and a molecular weight of 393.39 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID155559181
Molecular FormulaC18H14F3N3O2S
Molecular Weight393.39 g/mol
Exact Mass393.08
IUPAC Name2,2,2-trifluoroethyl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)OCC(F)(F)F)C(c2cccs2)n2c(nc3ccccc32)N1
InChIInChI=1S/C18H14F3N3O2S/c1-10-14(16(25)26-9-18(19,20)21)15(13-7-4-8-27-13)24-12-6-3-2-5-11(12)23-17(24)22-10/h2-8,15H,9H2,1H3,(H,22,23)
InChIKeyKQAIFFOXWIJWFZ-UHFFFAOYSA-N
XLogP4.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 155559181) is 2,2,2-trifluoroethyl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CC1=C(C(=O)OCC(F)(F)F)C(c2cccs2)n2c(nc3ccccc32)N1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is KQAIFFOXWIJWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S/c1-10-14(16(25)26-9-18(19,20)21)15(13-7-4-8-27-13)24-12-6-3-2-5-11(12)23-17(24)22-10/h2-8,15H,9H2,1H3,(H,22,23).
What are the key properties of 2,2,2-trifluoroethyl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
2,2,2-trifluoroethyl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 393.39 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 155559181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).