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

C19H16F3N3O2S — CID 155533193

IUPAC1,1,1-trifluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C(F)(F)F)C(c2cccs2)n2c(nc3ccccc32)N1
InChIInChI=1S/C19H16F3N3O2S/c1-10-15(17(26)27-11(2)19(20,21)22)16(14-8-5-9-28-14)25-13-7-4-3-6-12(13)24-18(25)23-10/h3-9,11,16H,1-2H3,(H,23,24)
InChIKeyUCCOOBMVTLDQJJ-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.88
Rot. Bonds3

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

1,1,1-trifluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 155533193) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID155533193
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC Name1,1,1-trifluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C(F)(F)F)C(c2cccs2)n2c(nc3ccccc32)N1
InChIInChI=1S/C19H16F3N3O2S/c1-10-15(17(26)27-11(2)19(20,21)22)16(14-8-5-9-28-14)25-13-7-4-3-6-12(13)24-18(25)23-10/h3-9,11,16H,1-2H3,(H,23,24)
InChIKeyUCCOOBMVTLDQJJ-UHFFFAOYSA-N
XLogP4.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 155533193) is 1,1,1-trifluoropropan-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-trifluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CC1=C(C(=O)OC(C)C(F)(F)F)C(c2cccs2)n2c(nc3ccccc32)N1.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is UCCOOBMVTLDQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c1-10-15(17(26)27-11(2)19(20,21)22)16(14-8-5-9-28-14)25-13-7-4-3-6-12(13)24-18(25)23-10/h3-9,11,16H,1-2H3,(H,23,24).
What are the key properties of 1,1,1-trifluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
1,1,1-trifluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 155533193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).