4,7-dichloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one

C11H8Cl2FN3OS — CID 166533506

IUPAC4,7-dichloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
SMILESCSc1nc(Cl)c2c(=O)n(C3CC3)c(Cl)c(F)c2n1
InChIInChI=1S/C11H8Cl2FN3OS/c1-19-11-15-7-5(8(12)16-11)10(18)17(4-2-3-4)9(13)6(7)14/h4H,2-3H2,1H3
InChIKeyYRYKCRHHOFNOGH-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.29
Rot. Bonds2

About 4,7-dichloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one

4,7-dichloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one (PubChem CID 166533506) has the molecular formula C11H8Cl2FN3OS and a molecular weight of 320.18 g/mol. Its IUPAC name is 4,7-dichloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4,7-dichloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
PubChem CID166533506
Molecular FormulaC11H8Cl2FN3OS
Molecular Weight320.18 g/mol
Exact Mass318.97
IUPAC Name4,7-dichloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
SMILESCSc1nc(Cl)c2c(=O)n(C3CC3)c(Cl)c(F)c2n1
InChIInChI=1S/C11H8Cl2FN3OS/c1-19-11-15-7-5(8(12)16-11)10(18)17(4-2-3-4)9(13)6(7)14/h4H,2-3H2,1H3
InChIKeyYRYKCRHHOFNOGH-UHFFFAOYSA-N
XLogP3.29
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.29
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-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 4,7-dichloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one (CID 166533506) is 4,7-dichloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4,7-dichloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4,7-dichloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one is CSc1nc(Cl)c2c(=O)n(C3CC3)c(Cl)c(F)c2n1.
What is the InChIKey of 4,7-dichloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The InChIKey is YRYKCRHHOFNOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2FN3OS/c1-19-11-15-7-5(8(12)16-11)10(18)17(4-2-3-4)9(13)6(7)14/h4H,2-3H2,1H3.
What are the key properties of 4,7-dichloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
4,7-dichloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one has a molecular weight of 320.18 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 166533506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).