2-chloro-7-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one

C12H8ClF9N4O — CID 123997763

IUPAC2-chloro-7-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
SMILESO=C1C(CC(F)(F)F)N(CCC(F)(F)F)c2nc(Cl)ncc2N1C(F)(F)F
InChIInChI=1S/C12H8ClF9N4O/c13-9-23-4-6-7(24-9)25(2-1-10(14,15)16)5(3-11(17,18)19)8(27)26(6)12(20,21)22/h4-5H,1-3H2
InChIKeyFMMOONSVWCVPCE-UHFFFAOYSA-N
MW430.66 g/mol
LogP4.08
Rot. Bonds3

About 2-chloro-7-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one

2-chloro-7-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one (PubChem CID 123997763) has the molecular formula C12H8ClF9N4O and a molecular weight of 430.66 g/mol. Its IUPAC name is 2-chloro-7-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one.

Molecular Properties

Compound Name2-chloro-7-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
PubChem CID123997763
Molecular FormulaC12H8ClF9N4O
Molecular Weight430.66 g/mol
Exact Mass430.02
IUPAC Name2-chloro-7-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
SMILESO=C1C(CC(F)(F)F)N(CCC(F)(F)F)c2nc(Cl)ncc2N1C(F)(F)F
InChIInChI=1S/C12H8ClF9N4O/c13-9-23-4-6-7(24-9)25(2-1-10(14,15)16)5(3-11(17,18)19)8(27)26(6)12(20,21)22/h4-5H,1-3H2
InChIKeyFMMOONSVWCVPCE-UHFFFAOYSA-N
XLogP4.08
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.66
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-chloro-7-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87223240
2-chloro-8-propan-2-yl-7-(2,2,2-trifluoroethyl)-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 58415666
(7R)-2-chloro-8-(cyclopropylmethyl)-7-ethyl-5-methyl-7H-pteridin-6-one
CID 58405336
2-[2-(2-chloro-4-fluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
CID 67372164
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
2-chloro-8-methyl-5-(2,2,2-trifluoroethyl)spiro[6H-pteridine-7,1'-cyclobutane]-6-ol
CID 123520023
(7R)-2-chloro-7-ethyl-5-methyl-8-(oxan-4-yl)-7H-pteridin-6-one
CID 58405475
(7R)-2-chloro-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7H-pteridin-6-one
CID 138964355
2-chloro-7-ethyl-5-methyl-8-phenyl-7H-pteridin-6-one
CID 58405293
13-chloro-5,9-dimethyl-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155287660
(7R)-2-chloro-7-ethyl-5-methyl-8-[(3R)-oxolan-3-yl]-7H-pteridin-6-one
CID 71603101
tert-butyl N-(2-chloro-7-ethyl-5-methyl-6-oxo-7H-pteridin-8-yl)-N-methylcarbamate
CID 87301059

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The IUPAC name of 2-chloro-7-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one (CID 123997763) is 2-chloro-7-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one.
What is the SMILES notation for 2-chloro-7-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The canonical SMILES for 2-chloro-7-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one is O=C1C(CC(F)(F)F)N(CCC(F)(F)F)c2nc(Cl)ncc2N1C(F)(F)F.
What is the InChIKey of 2-chloro-7-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The InChIKey is FMMOONSVWCVPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF9N4O/c13-9-23-4-6-7(24-9)25(2-1-10(14,15)16)5(3-11(17,18)19)8(27)26(6)12(20,21)22/h4-5H,1-3H2.
What are the key properties of 2-chloro-7-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
2-chloro-7-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one has a molecular weight of 430.66 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one is sourced from PubChem (CID 123997763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).