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

C8H3Cl3FN3S — CID 171064886

IUPAC2,4,7-trichloro-8-fluoro-5-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1nc(Cl)c(F)c2nc(Cl)nc(Cl)c12
InChIInChI=1S/C8H3Cl3FN3S/c1-16-7-2-4(3(12)6(10)14-7)13-8(11)15-5(2)9/h1H3
InChIKeySKYPWPSMYNUMKF-UHFFFAOYSA-N
MW298.56 g/mol
LogP3.85
Rot. Bonds1

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

2,4,7-trichloro-8-fluoro-5-methylsulfanylpyrido[4,3-d]pyrimidine (PubChem CID 171064886) has the molecular formula C8H3Cl3FN3S and a molecular weight of 298.56 g/mol. Its IUPAC name is 2,4,7-trichloro-8-fluoro-5-methylsulfanylpyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2,4,7-trichloro-8-fluoro-5-methylsulfanylpyrido[4,3-d]pyrimidine
PubChem CID171064886
Molecular FormulaC8H3Cl3FN3S
Molecular Weight298.56 g/mol
Exact Mass296.91
IUPAC Name2,4,7-trichloro-8-fluoro-5-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1nc(Cl)c(F)c2nc(Cl)nc(Cl)c12
InChIInChI=1S/C8H3Cl3FN3S/c1-16-7-2-4(3(12)6(10)14-7)13-8(11)15-5(2)9/h1H3
InChIKeySKYPWPSMYNUMKF-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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Related Compounds

4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidine
CID 154644012
2,4,7-Trichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidine
CID 166069124
4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidine-5-carbonitrile
CID 166138852
(4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidin-5-yl)methanamine
CID 166138876
4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidin-5-amine
CID 166138911
2,4,5,7-Tetrachloro-8-fluoropyrido[4,3-d]pyrimidine
CID 166453925
2,7-Dichloro-8-fluoro-4-methylsulfanylpyrido[4,3-d]pyrimidine
CID 167468943
4,5,7-Trichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidine
CID 168876777
2,7-Dichloro-4-cyclopentylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
CID 169184551
5-Bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine
CID 169255868
5-Bromo-4,7-dichloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
CID 169315270
N-butyl-2,5,7-trichloro-N-(ethylsulfanylmethyl)-8-fluoropyrido[4,3-d]pyrimidin-4-amine
CID 169565309

Frequently Asked Questions

What is the IUPAC name of 2,4,7-trichloro-8-fluoro-5-methylsulfanylpyrido[4,3-d]pyrimidine?
The IUPAC name of 2,4,7-trichloro-8-fluoro-5-methylsulfanylpyrido[4,3-d]pyrimidine (CID 171064886) is 2,4,7-trichloro-8-fluoro-5-methylsulfanylpyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2,4,7-trichloro-8-fluoro-5-methylsulfanylpyrido[4,3-d]pyrimidine?
The canonical SMILES for 2,4,7-trichloro-8-fluoro-5-methylsulfanylpyrido[4,3-d]pyrimidine is CSc1nc(Cl)c(F)c2nc(Cl)nc(Cl)c12.
What is the InChIKey of 2,4,7-trichloro-8-fluoro-5-methylsulfanylpyrido[4,3-d]pyrimidine?
The InChIKey is SKYPWPSMYNUMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl3FN3S/c1-16-7-2-4(3(12)6(10)14-7)13-8(11)15-5(2)9/h1H3.
What are the key properties of 2,4,7-trichloro-8-fluoro-5-methylsulfanylpyrido[4,3-d]pyrimidine?
2,4,7-trichloro-8-fluoro-5-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 2,4,7-trichloro-8-fluoro-5-methylsulfanylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 171064886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).