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

C10H7ClF4N4OS — CID 176974607

IUPAC7-chloro-8-fluoro-2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCSc1nc(NCC(F)(F)F)c2c(=O)[nH]c(Cl)c(F)c2n1
InChIInChI=1S/C10H7ClF4N4OS/c1-21-9-17-5-3(8(20)18-6(11)4(5)12)7(19-9)16-2-10(13,14)15/h2H2,1H3,(H,18,20)(H,16,17,19)
InChIKeyTVAIDQWXYWDLCU-UHFFFAOYSA-N
MW342.71 g/mol
LogP2.81
Rot. Bonds3

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

7-chloro-8-fluoro-2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 176974607) has the molecular formula C10H7ClF4N4OS and a molecular weight of 342.71 g/mol. Its IUPAC name is 7-chloro-8-fluoro-2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name7-chloro-8-fluoro-2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID176974607
Molecular FormulaC10H7ClF4N4OS
Molecular Weight342.71 g/mol
Exact Mass342.00
IUPAC Name7-chloro-8-fluoro-2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCSc1nc(NCC(F)(F)F)c2c(=O)[nH]c(Cl)c(F)c2n1
InChIInChI=1S/C10H7ClF4N4OS/c1-21-9-17-5-3(8(20)18-6(11)4(5)12)7(19-9)16-2-10(13,14)15/h2H2,1H3,(H,18,20)(H,16,17,19)
InChIKeyTVAIDQWXYWDLCU-UHFFFAOYSA-N
XLogP2.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.71
LogP ≤ 52.81
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-2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 7-chloro-8-fluoro-2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one (CID 176974607) is 7-chloro-8-fluoro-2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 7-chloro-8-fluoro-2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 7-chloro-8-fluoro-2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one is CSc1nc(NCC(F)(F)F)c2c(=O)[nH]c(Cl)c(F)c2n1.
What is the InChIKey of 7-chloro-8-fluoro-2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is TVAIDQWXYWDLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF4N4OS/c1-21-9-17-5-3(8(20)18-6(11)4(5)12)7(19-9)16-2-10(13,14)15/h2H2,1H3,(H,18,20)(H,16,17,19).
What are the key properties of 7-chloro-8-fluoro-2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one?
7-chloro-8-fluoro-2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 342.71 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 176974607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).