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

C9H8ClFN4OS — CID 176974528

IUPAC7-chloro-8-fluoro-4-(methylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCNc1nc(SC)nc2c(F)c(Cl)[nH]c(=O)c12
InChIInChI=1S/C9H8ClFN4OS/c1-12-7-3-5(13-9(15-7)17-2)4(11)6(10)14-8(3)16/h1-2H3,(H,14,16)(H,12,13,15)
InChIKeyMVYNJJLTCLFURH-UHFFFAOYSA-N
MW274.71 g/mol
LogP1.87
Rot. Bonds2

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

7-chloro-8-fluoro-4-(methylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 176974528) has the molecular formula C9H8ClFN4OS and a molecular weight of 274.71 g/mol. Its IUPAC name is 7-chloro-8-fluoro-4-(methylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name7-chloro-8-fluoro-4-(methylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID176974528
Molecular FormulaC9H8ClFN4OS
Molecular Weight274.71 g/mol
Exact Mass274.01
IUPAC Name7-chloro-8-fluoro-4-(methylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCNc1nc(SC)nc2c(F)c(Cl)[nH]c(=O)c12
InChIInChI=1S/C9H8ClFN4OS/c1-12-7-3-5(13-9(15-7)17-2)4(11)6(10)14-8(3)16/h1-2H3,(H,14,16)(H,12,13,15)
InChIKeyMVYNJJLTCLFURH-UHFFFAOYSA-N
XLogP1.87
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 51.87
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 7-chloro-8-fluoro-4-(methylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 7-chloro-8-fluoro-4-(methylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one (CID 176974528) is 7-chloro-8-fluoro-4-(methylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 7-chloro-8-fluoro-4-(methylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 7-chloro-8-fluoro-4-(methylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one is CNc1nc(SC)nc2c(F)c(Cl)[nH]c(=O)c12.
What is the InChIKey of 7-chloro-8-fluoro-4-(methylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is MVYNJJLTCLFURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN4OS/c1-12-7-3-5(13-9(15-7)17-2)4(11)6(10)14-8(3)16/h1-2H3,(H,14,16)(H,12,13,15).
What are the key properties of 7-chloro-8-fluoro-4-(methylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
7-chloro-8-fluoro-4-(methylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 274.71 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-4-(methylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 176974528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).