4,7-dichloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidine

C9H6Cl2FN3OS — CID 168908143

IUPAC4,7-dichloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCOc1nc(Cl)c(F)c2nc(SC)nc(Cl)c12
InChIInChI=1S/C9H6Cl2FN3OS/c1-16-8-3-5(4(12)7(11)14-8)13-9(17-2)15-6(3)10/h1-2H3
InChIKeyREMYLNZQAAMKKJ-UHFFFAOYSA-N
MW294.14 g/mol
LogP3.20
Rot. Bonds2

About 4,7-dichloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidine

4,7-dichloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidine (PubChem CID 168908143) has the molecular formula C9H6Cl2FN3OS and a molecular weight of 294.14 g/mol. Its IUPAC name is 4,7-dichloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4,7-dichloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidine
PubChem CID168908143
Molecular FormulaC9H6Cl2FN3OS
Molecular Weight294.14 g/mol
Exact Mass292.96
IUPAC Name4,7-dichloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCOc1nc(Cl)c(F)c2nc(SC)nc(Cl)c12
InChIInChI=1S/C9H6Cl2FN3OS/c1-16-8-3-5(4(12)7(11)14-8)13-9(17-2)15-6(3)10/h1-2H3
InChIKeyREMYLNZQAAMKKJ-UHFFFAOYSA-N
XLogP3.20
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4,7-dichloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The IUPAC name of 4,7-dichloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidine (CID 168908143) is 4,7-dichloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4,7-dichloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The canonical SMILES for 4,7-dichloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidine is COc1nc(Cl)c(F)c2nc(SC)nc(Cl)c12.
What is the InChIKey of 4,7-dichloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The InChIKey is REMYLNZQAAMKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2FN3OS/c1-16-8-3-5(4(12)7(11)14-8)13-9(17-2)15-6(3)10/h1-2H3.
What are the key properties of 4,7-dichloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidine?
4,7-dichloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidine has a molecular weight of 294.14 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 168908143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).