4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-amine

C8H5Cl2FN4S — CID 166138911

IUPAC4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-amine
SMILESCSc1nc(Cl)c2c(N)nc(Cl)c(F)c2n1
InChIInChI=1S/C8H5Cl2FN4S/c1-16-8-13-4-2(5(9)15-8)7(12)14-6(10)3(4)11/h1H3,(H2,12,14)
InChIKeyIWTPLHDJQANECL-UHFFFAOYSA-N
MW279.13 g/mol
LogP2.77
Rot. Bonds1

About 4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-amine

4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-amine (PubChem CID 166138911) has the molecular formula C8H5Cl2FN4S and a molecular weight of 279.13 g/mol. Its IUPAC name is 4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-amine
PubChem CID166138911
Molecular FormulaC8H5Cl2FN4S
Molecular Weight279.13 g/mol
Exact Mass277.96
IUPAC Name4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-amine
SMILESCSc1nc(Cl)c2c(N)nc(Cl)c(F)c2n1
InChIInChI=1S/C8H5Cl2FN4S/c1-16-8-13-4-2(5(9)15-8)7(12)14-6(10)3(4)11/h1H3,(H2,12,14)
InChIKeyIWTPLHDJQANECL-UHFFFAOYSA-N
XLogP2.77
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 52.77
H-Bond Donors ≤ 51
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]pyrimidin-5-amine?
The IUPAC name of 4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-amine (CID 166138911) is 4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-amine.
What is the SMILES notation for 4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-amine?
The canonical SMILES for 4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-amine is CSc1nc(Cl)c2c(N)nc(Cl)c(F)c2n1.
What is the InChIKey of 4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-amine?
The InChIKey is IWTPLHDJQANECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2FN4S/c1-16-8-13-4-2(5(9)15-8)7(12)14-6(10)3(4)11/h1H3,(H2,12,14).
What are the key properties of 4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-amine?
4,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-amine has a molecular weight of 279.13 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 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]pyrimidin-5-amine is sourced from PubChem (CID 166138911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).