4-amino-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one

C8H6ClFN4OS — CID 176974762

IUPAC4-amino-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCSc1nc(N)c2c(=O)[nH]c(Cl)c(F)c2n1
InChIInChI=1S/C8H6ClFN4OS/c1-16-8-12-4-2(6(11)14-8)7(15)13-5(9)3(4)10/h1H3,(H,13,15)(H2,11,12,14)
InChIKeyCLHLLSZSKDAJOD-UHFFFAOYSA-N
MW260.68 g/mol
LogP1.41
Rot. Bonds1

About 4-amino-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one

4-amino-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 176974762) has the molecular formula C8H6ClFN4OS and a molecular weight of 260.68 g/mol. Its IUPAC name is 4-amino-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-amino-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID176974762
Molecular FormulaC8H6ClFN4OS
Molecular Weight260.68 g/mol
Exact Mass259.99
IUPAC Name4-amino-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCSc1nc(N)c2c(=O)[nH]c(Cl)c(F)c2n1
InChIInChI=1S/C8H6ClFN4OS/c1-16-8-12-4-2(6(11)14-8)7(15)13-5(9)3(4)10/h1H3,(H,13,15)(H2,11,12,14)
InChIKeyCLHLLSZSKDAJOD-UHFFFAOYSA-N
XLogP1.41
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 51.41
H-Bond Donors ≤ 52
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-amino-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-amino-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one (CID 176974762) is 4-amino-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-amino-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-amino-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one is CSc1nc(N)c2c(=O)[nH]c(Cl)c(F)c2n1.
What is the InChIKey of 4-amino-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is CLHLLSZSKDAJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFN4OS/c1-16-8-12-4-2(6(11)14-8)7(15)13-5(9)3(4)10/h1H3,(H,13,15)(H2,11,12,14).
What are the key properties of 4-amino-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
4-amino-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 260.68 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 176974762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).