8-methoxy-2-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrimido[1,2-a]benzimidazole

C17H17F3N4O — CID 177185533

IUPAC8-methoxy-2-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrimido[1,2-a]benzimidazole
SMILESCOc1ccc2c(c1)nc1nc(N3CCC(CC(F)(F)F)C3)ccn12
InChIInChI=1S/C17H17F3N4O/c1-25-12-2-3-14-13(8-12)21-16-22-15(5-7-24(14)16)23-6-4-11(10-23)9-17(18,19)20/h2-3,5,7-8,11H,4,6,9-10H2,1H3
InChIKeyHTUURIKNBNCGSQ-UHFFFAOYSA-N
MW350.34 g/mol
LogP3.67
Rot. Bonds3

About 8-methoxy-2-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrimido[1,2-a]benzimidazole

8-methoxy-2-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrimido[1,2-a]benzimidazole (PubChem CID 177185533) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is 8-methoxy-2-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name8-methoxy-2-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrimido[1,2-a]benzimidazole
PubChem CID177185533
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name8-methoxy-2-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrimido[1,2-a]benzimidazole
SMILESCOc1ccc2c(c1)nc1nc(N3CCC(CC(F)(F)F)C3)ccn12
InChIInChI=1S/C17H17F3N4O/c1-25-12-2-3-14-13(8-12)21-16-22-15(5-7-24(14)16)23-6-4-11(10-23)9-17(18,19)20/h2-3,5,7-8,11H,4,6,9-10H2,1H3
InChIKeyHTUURIKNBNCGSQ-UHFFFAOYSA-N
XLogP3.67
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrimido[1,2-a]benzimidazole?
The IUPAC name of 8-methoxy-2-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrimido[1,2-a]benzimidazole (CID 177185533) is 8-methoxy-2-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrimido[1,2-a]benzimidazole.
What is the SMILES notation for 8-methoxy-2-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrimido[1,2-a]benzimidazole?
The canonical SMILES for 8-methoxy-2-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrimido[1,2-a]benzimidazole is COc1ccc2c(c1)nc1nc(N3CCC(CC(F)(F)F)C3)ccn12.
What is the InChIKey of 8-methoxy-2-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrimido[1,2-a]benzimidazole?
The InChIKey is HTUURIKNBNCGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O/c1-25-12-2-3-14-13(8-12)21-16-22-15(5-7-24(14)16)23-6-4-11(10-23)9-17(18,19)20/h2-3,5,7-8,11H,4,6,9-10H2,1H3.
What are the key properties of 8-methoxy-2-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrimido[1,2-a]benzimidazole?
8-methoxy-2-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrimido[1,2-a]benzimidazole has a molecular weight of 350.34 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]pyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 177185533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).