2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one

C15H14F6N6O — CID 87328591

IUPAC2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
SMILESCN1C(=O)C(CC(F)(F)F)N(CCC(F)(F)F)c2nc(-n3ccnc3)ncc21
InChIInChI=1S/C15H14F6N6O/c1-25-10-7-23-13(26-5-3-22-8-26)24-11(10)27(4-2-14(16,17)18)9(12(25)28)6-15(19,20)21/h3,5,7-9H,2,4,6H2,1H3
InChIKeyPFASTQPSPFIHME-UHFFFAOYSA-N
MW408.31 g/mol
LogP2.72
Rot. Bonds4

About 2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one

2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one (PubChem CID 87328591) has the molecular formula C15H14F6N6O and a molecular weight of 408.31 g/mol. Its IUPAC name is 2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one.

Molecular Properties

Compound Name2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
PubChem CID87328591
Molecular FormulaC15H14F6N6O
Molecular Weight408.31 g/mol
Exact Mass408.11
IUPAC Name2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
SMILESCN1C(=O)C(CC(F)(F)F)N(CCC(F)(F)F)c2nc(-n3ccnc3)ncc21
InChIInChI=1S/C15H14F6N6O/c1-25-10-7-23-13(26-5-3-22-8-26)24-11(10)27(4-2-14(16,17)18)9(12(25)28)6-15(19,20)21/h3,5,7-9H,2,4,6H2,1H3
InChIKeyPFASTQPSPFIHME-UHFFFAOYSA-N
XLogP2.72
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 52.72
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-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The IUPAC name of 2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one (CID 87328591) is 2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one.
What is the SMILES notation for 2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The canonical SMILES for 2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one is CN1C(=O)C(CC(F)(F)F)N(CCC(F)(F)F)c2nc(-n3ccnc3)ncc21.
What is the InChIKey of 2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The InChIKey is PFASTQPSPFIHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6N6O/c1-25-10-7-23-13(26-5-3-22-8-26)24-11(10)27(4-2-14(16,17)18)9(12(25)28)6-15(19,20)21/h3,5,7-9H,2,4,6H2,1H3.
What are the key properties of 2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
2-imidazol-1-yl-5-methyl-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one has a molecular weight of 408.31 g/mol, XLogP of 2.72, 4 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-7-(2,2,2-trifluoroethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one is sourced from PubChem (CID 87328591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).