(7R)-2-chloro-8-(3,3-difluorocyclobutyl)-7-ethyl-5-methyl-7H-pteridin-6-one

C13H15ClF2N4O — CID 58405452

IUPAC(7R)-2-chloro-8-(3,3-difluorocyclobutyl)-7-ethyl-5-methyl-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1C1CC(F)(F)C1
InChIInChI=1S/C13H15ClF2N4O/c1-3-8-11(21)19(2)9-6-17-12(14)18-10(9)20(8)7-4-13(15,16)5-7/h6-8H,3-5H2,1-2H3/t8-/m1/s1
InChIKeyVPXOCVDXIQJAJM-MRVPVSSYSA-N
MW316.74 g/mol
LogP2.49
Rot. Bonds2

About (7R)-2-chloro-8-(3,3-difluorocyclobutyl)-7-ethyl-5-methyl-7H-pteridin-6-one

(7R)-2-chloro-8-(3,3-difluorocyclobutyl)-7-ethyl-5-methyl-7H-pteridin-6-one (PubChem CID 58405452) has the molecular formula C13H15ClF2N4O and a molecular weight of 316.74 g/mol. Its IUPAC name is (7R)-2-chloro-8-(3,3-difluorocyclobutyl)-7-ethyl-5-methyl-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-2-chloro-8-(3,3-difluorocyclobutyl)-7-ethyl-5-methyl-7H-pteridin-6-one
PubChem CID58405452
Molecular FormulaC13H15ClF2N4O
Molecular Weight316.74 g/mol
Exact Mass316.09
IUPAC Name(7R)-2-chloro-8-(3,3-difluorocyclobutyl)-7-ethyl-5-methyl-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1C1CC(F)(F)C1
InChIInChI=1S/C13H15ClF2N4O/c1-3-8-11(21)19(2)9-6-17-12(14)18-10(9)20(8)7-4-13(15,16)5-7/h6-8H,3-5H2,1-2H3/t8-/m1/s1
InChIKeyVPXOCVDXIQJAJM-MRVPVSSYSA-N
XLogP2.49
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7R)-2-chloro-8-(3,3-difluorocyclobutyl)-7-ethyl-5-methyl-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

Frequently Asked Questions

What is the IUPAC name of (7R)-2-chloro-8-(3,3-difluorocyclobutyl)-7-ethyl-5-methyl-7H-pteridin-6-one?
The IUPAC name of (7R)-2-chloro-8-(3,3-difluorocyclobutyl)-7-ethyl-5-methyl-7H-pteridin-6-one (CID 58405452) is (7R)-2-chloro-8-(3,3-difluorocyclobutyl)-7-ethyl-5-methyl-7H-pteridin-6-one.
What is the SMILES notation for (7R)-2-chloro-8-(3,3-difluorocyclobutyl)-7-ethyl-5-methyl-7H-pteridin-6-one?
The canonical SMILES for (7R)-2-chloro-8-(3,3-difluorocyclobutyl)-7-ethyl-5-methyl-7H-pteridin-6-one is CC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1C1CC(F)(F)C1.
What is the InChIKey of (7R)-2-chloro-8-(3,3-difluorocyclobutyl)-7-ethyl-5-methyl-7H-pteridin-6-one?
The InChIKey is VPXOCVDXIQJAJM-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15ClF2N4O/c1-3-8-11(21)19(2)9-6-17-12(14)18-10(9)20(8)7-4-13(15,16)5-7/h6-8H,3-5H2,1-2H3/t8-/m1/s1.
What are the key properties of (7R)-2-chloro-8-(3,3-difluorocyclobutyl)-7-ethyl-5-methyl-7H-pteridin-6-one?
(7R)-2-chloro-8-(3,3-difluorocyclobutyl)-7-ethyl-5-methyl-7H-pteridin-6-one has a molecular weight of 316.74 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-chloro-8-(3,3-difluorocyclobutyl)-7-ethyl-5-methyl-7H-pteridin-6-one is sourced from PubChem (CID 58405452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).