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

C19H13F6N3O2S — CID 155556008

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(c2cccs2)n2c(nc3ccccc32)N1
InChIInChI=1S/C19H13F6N3O2S/c1-9-13(15(29)30-16(18(20,21)22)19(23,24)25)14(12-7-4-8-31-12)28-11-6-3-2-5-10(11)27-17(28)26-9/h2-8,14,16H,1H3,(H,26,27)
InChIKeyAJGDWKWPIXBRMW-UHFFFAOYSA-N
MW461.39 g/mol
LogP5.42
Rot. Bonds3

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

1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 155556008) has the molecular formula C19H13F6N3O2S and a molecular weight of 461.39 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID155556008
Molecular FormulaC19H13F6N3O2S
Molecular Weight461.39 g/mol
Exact Mass461.06
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(c2cccs2)n2c(nc3ccccc32)N1
InChIInChI=1S/C19H13F6N3O2S/c1-9-13(15(29)30-16(18(20,21)22)19(23,24)25)14(12-7-4-8-31-12)28-11-6-3-2-5-10(11)27-17(28)26-9/h2-8,14,16H,1H3,(H,26,27)
InChIKeyAJGDWKWPIXBRMW-UHFFFAOYSA-N
XLogP5.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.39
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 155556008) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CC1=C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(c2cccs2)n2c(nc3ccccc32)N1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is AJGDWKWPIXBRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3O2S/c1-9-13(15(29)30-16(18(20,21)22)19(23,24)25)14(12-7-4-8-31-12)28-11-6-3-2-5-10(11)27-17(28)26-9/h2-8,14,16H,1H3,(H,26,27).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 461.39 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 155556008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).