6,8-dichloro-3-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-4-one

C9H4Cl2F3N3O — CID 172611990

IUPAC6,8-dichloro-3-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2cc(Cl)nc(Cl)c2ncn1CC(F)(F)F
InChIInChI=1S/C9H4Cl2F3N3O/c10-5-1-4-6(7(11)16-5)15-3-17(8(4)18)2-9(12,13)14/h1,3H,2H2
InChIKeyJYLVVNYKTPREQA-UHFFFAOYSA-N
MW298.05 g/mol
LogP2.66
Rot. Bonds1

About 6,8-dichloro-3-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-4-one

6,8-dichloro-3-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-4-one (PubChem CID 172611990) has the molecular formula C9H4Cl2F3N3O and a molecular weight of 298.05 g/mol. Its IUPAC name is 6,8-dichloro-3-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6,8-dichloro-3-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-4-one
PubChem CID172611990
Molecular FormulaC9H4Cl2F3N3O
Molecular Weight298.05 g/mol
Exact Mass296.97
IUPAC Name6,8-dichloro-3-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2cc(Cl)nc(Cl)c2ncn1CC(F)(F)F
InChIInChI=1S/C9H4Cl2F3N3O/c10-5-1-4-6(7(11)16-5)15-3-17(8(4)18)2-9(12,13)14/h1,3H,2H2
InChIKeyJYLVVNYKTPREQA-UHFFFAOYSA-N
XLogP2.66
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.05
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 6,8-dichloro-3-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-4-one (CID 172611990) is 6,8-dichloro-3-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6,8-dichloro-3-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6,8-dichloro-3-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-4-one is O=c1c2cc(Cl)nc(Cl)c2ncn1CC(F)(F)F.
What is the InChIKey of 6,8-dichloro-3-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is JYLVVNYKTPREQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2F3N3O/c10-5-1-4-6(7(11)16-5)15-3-17(8(4)18)2-9(12,13)14/h1,3H,2H2.
What are the key properties of 6,8-dichloro-3-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-4-one?
6,8-dichloro-3-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 298.05 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 172611990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).