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

C9H6Cl2FN3S — CID 172607427

IUPAC5,7-dichloro-8-fluoro-4-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1nc(C)c2c(Cl)nc(Cl)c(F)c2n1
InChIInChI=1S/C9H6Cl2FN3S/c1-3-4-6(14-9(13-3)16-2)5(12)8(11)15-7(4)10/h1-2H3
InChIKeyZTJQWRLZEVLTCZ-UHFFFAOYSA-N
MW278.14 g/mol
LogP3.50
Rot. Bonds1

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

5,7-dichloro-8-fluoro-4-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine (PubChem CID 172607427) has the molecular formula C9H6Cl2FN3S and a molecular weight of 278.14 g/mol. Its IUPAC name is 5,7-dichloro-8-fluoro-4-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name5,7-dichloro-8-fluoro-4-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine
PubChem CID172607427
Molecular FormulaC9H6Cl2FN3S
Molecular Weight278.14 g/mol
Exact Mass276.96
IUPAC Name5,7-dichloro-8-fluoro-4-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1nc(C)c2c(Cl)nc(Cl)c(F)c2n1
InChIInChI=1S/C9H6Cl2FN3S/c1-3-4-6(14-9(13-3)16-2)5(12)8(11)15-7(4)10/h1-2H3
InChIKeyZTJQWRLZEVLTCZ-UHFFFAOYSA-N
XLogP3.50
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 53.50
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-Chloro-6,7,8-trifluoro-2-(methylsulfanyl)quinazoline
CID 155882908
4-Chloro-2-(methylthio)quinazoline
CID 11052932
4-Chloro-6-fluoro-2-(methylthio)quinazoline
CID 46738210
4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidine
CID 154644012
7-Chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-amine
CID 155630287
5-Chloro-2-ethylsulfanyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine
CID 164011289
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
4,7-Dichloro-6-fluoro-2-(methylthio)pyrido[2,3-d]pyrimidine
CID 166610659

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-8-fluoro-4-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The IUPAC name of 5,7-dichloro-8-fluoro-4-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine (CID 172607427) is 5,7-dichloro-8-fluoro-4-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine.
What is the SMILES notation for 5,7-dichloro-8-fluoro-4-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The canonical SMILES for 5,7-dichloro-8-fluoro-4-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine is CSc1nc(C)c2c(Cl)nc(Cl)c(F)c2n1.
What is the InChIKey of 5,7-dichloro-8-fluoro-4-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The InChIKey is ZTJQWRLZEVLTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2FN3S/c1-3-4-6(14-9(13-3)16-2)5(12)8(11)15-7(4)10/h1-2H3.
What are the key properties of 5,7-dichloro-8-fluoro-4-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine?
5,7-dichloro-8-fluoro-4-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine has a molecular weight of 278.14 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-8-fluoro-4-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 172607427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).