2-chloro-7-ethyl-5,7-dimethyl-8-(3,3,3-trifluoropropyl)pteridin-6-one

C13H16ClF3N4O — CID 58405688

IUPAC2-chloro-7-ethyl-5,7-dimethyl-8-(3,3,3-trifluoropropyl)pteridin-6-one
SMILESCCC1(C)C(=O)N(C)c2cnc(Cl)nc2N1CCC(F)(F)F
InChIInChI=1S/C13H16ClF3N4O/c1-4-12(2)10(22)20(3)8-7-18-11(14)19-9(8)21(12)6-5-13(15,16)17/h7H,4-6H2,1-3H3
InChIKeyTVRRRYKURZHWNH-UHFFFAOYSA-N
MW336.75 g/mol
LogP3.03
Rot. Bonds3

About 2-chloro-7-ethyl-5,7-dimethyl-8-(3,3,3-trifluoropropyl)pteridin-6-one

2-chloro-7-ethyl-5,7-dimethyl-8-(3,3,3-trifluoropropyl)pteridin-6-one (PubChem CID 58405688) has the molecular formula C13H16ClF3N4O and a molecular weight of 336.75 g/mol. Its IUPAC name is 2-chloro-7-ethyl-5,7-dimethyl-8-(3,3,3-trifluoropropyl)pteridin-6-one.

Molecular Properties

Compound Name2-chloro-7-ethyl-5,7-dimethyl-8-(3,3,3-trifluoropropyl)pteridin-6-one
PubChem CID58405688
Molecular FormulaC13H16ClF3N4O
Molecular Weight336.75 g/mol
Exact Mass336.10
IUPAC Name2-chloro-7-ethyl-5,7-dimethyl-8-(3,3,3-trifluoropropyl)pteridin-6-one
SMILESCCC1(C)C(=O)N(C)c2cnc(Cl)nc2N1CCC(F)(F)F
InChIInChI=1S/C13H16ClF3N4O/c1-4-12(2)10(22)20(3)8-7-18-11(14)19-9(8)21(12)6-5-13(15,16)17/h7H,4-6H2,1-3H3
InChIKeyTVRRRYKURZHWNH-UHFFFAOYSA-N
XLogP3.03
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-chloro-7-ethyl-5,7-dimethyl-8-(3,3,3-trifluoropropyl)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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-ethyl-5,7-dimethyl-8-(3,3,3-trifluoropropyl)pteridin-6-one?
The IUPAC name of 2-chloro-7-ethyl-5,7-dimethyl-8-(3,3,3-trifluoropropyl)pteridin-6-one (CID 58405688) is 2-chloro-7-ethyl-5,7-dimethyl-8-(3,3,3-trifluoropropyl)pteridin-6-one.
What is the SMILES notation for 2-chloro-7-ethyl-5,7-dimethyl-8-(3,3,3-trifluoropropyl)pteridin-6-one?
The canonical SMILES for 2-chloro-7-ethyl-5,7-dimethyl-8-(3,3,3-trifluoropropyl)pteridin-6-one is CCC1(C)C(=O)N(C)c2cnc(Cl)nc2N1CCC(F)(F)F.
What is the InChIKey of 2-chloro-7-ethyl-5,7-dimethyl-8-(3,3,3-trifluoropropyl)pteridin-6-one?
The InChIKey is TVRRRYKURZHWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N4O/c1-4-12(2)10(22)20(3)8-7-18-11(14)19-9(8)21(12)6-5-13(15,16)17/h7H,4-6H2,1-3H3.
What are the key properties of 2-chloro-7-ethyl-5,7-dimethyl-8-(3,3,3-trifluoropropyl)pteridin-6-one?
2-chloro-7-ethyl-5,7-dimethyl-8-(3,3,3-trifluoropropyl)pteridin-6-one has a molecular weight of 336.75 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-ethyl-5,7-dimethyl-8-(3,3,3-trifluoropropyl)pteridin-6-one is sourced from PubChem (CID 58405688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).