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

C8H3Cl3FN3S — CID 168876777

IUPAC4,5,7-trichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1nc(Cl)c2c(Cl)nc(Cl)c(F)c2n1
InChIInChI=1S/C8H3Cl3FN3S/c1-16-8-13-4-2(6(10)15-8)5(9)14-7(11)3(4)12/h1H3
InChIKeyPWYGKNIMUAMHIS-UHFFFAOYSA-N
MW298.56 g/mol
LogP3.85
Rot. Bonds1

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

4,5,7-trichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine (PubChem CID 168876777) has the molecular formula C8H3Cl3FN3S and a molecular weight of 298.56 g/mol. Its IUPAC name is 4,5,7-trichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4,5,7-trichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
PubChem CID168876777
Molecular FormulaC8H3Cl3FN3S
Molecular Weight298.56 g/mol
Exact Mass296.91
IUPAC Name4,5,7-trichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1nc(Cl)c2c(Cl)nc(Cl)c(F)c2n1
InChIInChI=1S/C8H3Cl3FN3S/c1-16-8-13-4-2(6(10)15-8)5(9)14-7(11)3(4)12/h1H3
InChIKeyPWYGKNIMUAMHIS-UHFFFAOYSA-N
XLogP3.85
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.56
LogP ≤ 53.85
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 4,5,7-trichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The IUPAC name of 4,5,7-trichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine (CID 168876777) is 4,5,7-trichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4,5,7-trichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The canonical SMILES for 4,5,7-trichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine is CSc1nc(Cl)c2c(Cl)nc(Cl)c(F)c2n1.
What is the InChIKey of 4,5,7-trichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The InChIKey is PWYGKNIMUAMHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl3FN3S/c1-16-8-13-4-2(6(10)15-8)5(9)14-7(11)3(4)12/h1H3.
What are the key properties of 4,5,7-trichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
4,5,7-trichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine has a molecular weight of 298.56 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 168876777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).