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

C9H3Cl2FN4S — CID 166138852

IUPAC4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine-5-carbonitrile
SMILESCSc1nc(Cl)c2c(C#N)nc(Cl)c(F)c2n1
InChIInChI=1S/C9H3Cl2FN4S/c1-17-9-15-6-4(7(10)16-9)3(2-13)14-8(11)5(6)12/h1H3
InChIKeyZMICRQITTXXYPC-UHFFFAOYSA-N
MW289.12 g/mol
LogP3.06
Rot. Bonds1

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

4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine-5-carbonitrile (PubChem CID 166138852) has the molecular formula C9H3Cl2FN4S and a molecular weight of 289.12 g/mol. Its IUPAC name is 4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine-5-carbonitrile
PubChem CID166138852
Molecular FormulaC9H3Cl2FN4S
Molecular Weight289.12 g/mol
Exact Mass287.94
IUPAC Name4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine-5-carbonitrile
SMILESCSc1nc(Cl)c2c(C#N)nc(Cl)c(F)c2n1
InChIInChI=1S/C9H3Cl2FN4S/c1-17-9-15-6-4(7(10)16-9)3(2-13)14-8(11)5(6)12/h1H3
InChIKeyZMICRQITTXXYPC-UHFFFAOYSA-N
XLogP3.06
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 53.06
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-2-methylsulfanylpyrido[4,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine-5-carbonitrile (CID 166138852) is 4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine-5-carbonitrile is CSc1nc(Cl)c2c(C#N)nc(Cl)c(F)c2n1.
What is the InChIKey of 4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine-5-carbonitrile?
The InChIKey is ZMICRQITTXXYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl2FN4S/c1-17-9-15-6-4(7(10)16-9)3(2-13)14-8(11)5(6)12/h1H3.
What are the key properties of 4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine-5-carbonitrile?
4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine-5-carbonitrile has a molecular weight of 289.12 g/mol, XLogP of 3.06, 1 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-2-methylsulfanylpyrido[4,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 166138852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).