2-imidazol-1-yl-5-methyl-6a-(2,2,2-trifluoroethyl)-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one

C15H15F3N6O — CID 58405861

IUPAC2-imidazol-1-yl-5-methyl-6a-(2,2,2-trifluoroethyl)-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one
SMILESCN1C(=O)C2(CC(F)(F)F)CCCN2c2nc(-n3ccnc3)ncc21
InChIInChI=1S/C15H15F3N6O/c1-22-10-7-20-13(23-6-4-19-9-23)21-11(10)24-5-2-3-14(24,12(22)25)8-15(16,17)18/h4,6-7,9H,2-3,5,8H2,1H3
InChIKeyVMNZRUXMBYGRLQ-UHFFFAOYSA-N
MW352.32 g/mol
LogP1.93
Rot. Bonds2

About 2-imidazol-1-yl-5-methyl-6a-(2,2,2-trifluoroethyl)-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one

2-imidazol-1-yl-5-methyl-6a-(2,2,2-trifluoroethyl)-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one (PubChem CID 58405861) has the molecular formula C15H15F3N6O and a molecular weight of 352.32 g/mol. Its IUPAC name is 2-imidazol-1-yl-5-methyl-6a-(2,2,2-trifluoroethyl)-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one.

Molecular Properties

Compound Name2-imidazol-1-yl-5-methyl-6a-(2,2,2-trifluoroethyl)-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one
PubChem CID58405861
Molecular FormulaC15H15F3N6O
Molecular Weight352.32 g/mol
Exact Mass352.13
IUPAC Name2-imidazol-1-yl-5-methyl-6a-(2,2,2-trifluoroethyl)-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one
SMILESCN1C(=O)C2(CC(F)(F)F)CCCN2c2nc(-n3ccnc3)ncc21
InChIInChI=1S/C15H15F3N6O/c1-22-10-7-20-13(23-6-4-19-9-23)21-11(10)24-5-2-3-14(24,12(22)25)8-15(16,17)18/h4,6-7,9H,2-3,5,8H2,1H3
InChIKeyVMNZRUXMBYGRLQ-UHFFFAOYSA-N
XLogP1.93
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-5-methyl-6a-(2,2,2-trifluoroethyl)-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one?
The IUPAC name of 2-imidazol-1-yl-5-methyl-6a-(2,2,2-trifluoroethyl)-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one (CID 58405861) is 2-imidazol-1-yl-5-methyl-6a-(2,2,2-trifluoroethyl)-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one.
What is the SMILES notation for 2-imidazol-1-yl-5-methyl-6a-(2,2,2-trifluoroethyl)-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one?
The canonical SMILES for 2-imidazol-1-yl-5-methyl-6a-(2,2,2-trifluoroethyl)-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one is CN1C(=O)C2(CC(F)(F)F)CCCN2c2nc(-n3ccnc3)ncc21.
What is the InChIKey of 2-imidazol-1-yl-5-methyl-6a-(2,2,2-trifluoroethyl)-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one?
The InChIKey is VMNZRUXMBYGRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N6O/c1-22-10-7-20-13(23-6-4-19-9-23)21-11(10)24-5-2-3-14(24,12(22)25)8-15(16,17)18/h4,6-7,9H,2-3,5,8H2,1H3.
What are the key properties of 2-imidazol-1-yl-5-methyl-6a-(2,2,2-trifluoroethyl)-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one?
2-imidazol-1-yl-5-methyl-6a-(2,2,2-trifluoroethyl)-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one has a molecular weight of 352.32 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-5-methyl-6a-(2,2,2-trifluoroethyl)-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one is sourced from PubChem (CID 58405861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).