2-[2-(2-chloro-4-fluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one

C21H19ClF4N6O — CID 67372164

IUPAC2-[2-(2-chloro-4-fluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
SMILESCCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3Cl)nc2N1CCC(F)(F)F
InChIInChI=1S/C21H19ClF4N6O/c1-3-15-19(33)30(2)16-11-28-20(29-18(16)31(15)8-6-21(24,25)26)32-9-7-27-17(32)13-5-4-12(23)10-14(13)22/h4-5,7,9-11,15H,3,6,8H2,1-2H3
InChIKeyOXGVHQZJFXOQOG-UHFFFAOYSA-N
MW482.87 g/mol
LogP4.64
Rot. Bonds5

About 2-[2-(2-chloro-4-fluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one

2-[2-(2-chloro-4-fluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one (PubChem CID 67372164) has the molecular formula C21H19ClF4N6O and a molecular weight of 482.87 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-fluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one.

Molecular Properties

Compound Name2-[2-(2-chloro-4-fluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
PubChem CID67372164
Molecular FormulaC21H19ClF4N6O
Molecular Weight482.87 g/mol
Exact Mass482.12
IUPAC Name2-[2-(2-chloro-4-fluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
SMILESCCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3Cl)nc2N1CCC(F)(F)F
InChIInChI=1S/C21H19ClF4N6O/c1-3-15-19(33)30(2)16-11-28-20(29-18(16)31(15)8-6-21(24,25)26)32-9-7-27-17(32)13-5-4-12(23)10-14(13)22/h4-5,7,9-11,15H,3,6,8H2,1-2H3
InChIKeyOXGVHQZJFXOQOG-UHFFFAOYSA-N
XLogP4.64
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.87
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(4-methylphenyl)-7H-pteridin-6-one
CID 163636551
7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-phenyl-7H-pteridin-6-one
CID 58405510
(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one
CID 53261787
7-[2-(4-fluorophenyl)imidazol-1-yl]-1-methyl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87422911
8-amino-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one;hydrochloride
CID 67260078
(7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one
CID 58405382
8-cyclobutyl-2-[2-(3,5-dichlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-7H-pteridin-6-one
CID 67369748
8-(3,3-difluorocyclopentyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one
CID 71602777
(7R)-8-cyclobutyl-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-7H-pteridin-6-one
CID 58405723
(7R)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-8-pyrimidin-5-yl-7H-pteridin-6-one
CID 71602829
8-cyclobutyl-7-ethyl-5-methyl-2-(2-pyridin-4-ylimidazol-1-yl)-7H-pteridin-6-one
CID 67372003
(7R)-7-ethyl-5-methyl-8-(oxetan-3-yl)-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one
CID 58405849

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-4-fluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The IUPAC name of 2-[2-(2-chloro-4-fluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one (CID 67372164) is 2-[2-(2-chloro-4-fluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one.
What is the SMILES notation for 2-[2-(2-chloro-4-fluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The canonical SMILES for 2-[2-(2-chloro-4-fluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one is CCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3Cl)nc2N1CCC(F)(F)F.
What is the InChIKey of 2-[2-(2-chloro-4-fluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The InChIKey is OXGVHQZJFXOQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N6O/c1-3-15-19(33)30(2)16-11-28-20(29-18(16)31(15)8-6-21(24,25)26)32-9-7-27-17(32)13-5-4-12(23)10-14(13)22/h4-5,7,9-11,15H,3,6,8H2,1-2H3.
What are the key properties of 2-[2-(2-chloro-4-fluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
2-[2-(2-chloro-4-fluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one has a molecular weight of 482.87 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-4-fluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one is sourced from PubChem (CID 67372164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).