4-[7-bromo-2-methylsulfanyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1,4-oxazepane

C14H14BrF3N4OS — CID 170967674

IUPAC4-[7-bromo-2-methylsulfanyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1,4-oxazepane
SMILESCSc1nc(N2CCCOCC2)c2nc(C(F)(F)F)c(Br)cc2n1
InChIInChI=1S/C14H14BrF3N4OS/c1-24-13-19-9-7-8(15)11(14(16,17)18)20-10(9)12(21-13)22-3-2-5-23-6-4-22/h7H,2-6H2,1H3
InChIKeyJKUQWBITWYHNQI-UHFFFAOYSA-N
MW423.26 g/mol
LogP3.75
Rot. Bonds2

About 4-[7-bromo-2-methylsulfanyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1,4-oxazepane

4-[7-bromo-2-methylsulfanyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1,4-oxazepane (PubChem CID 170967674) has the molecular formula C14H14BrF3N4OS and a molecular weight of 423.26 g/mol. Its IUPAC name is 4-[7-bromo-2-methylsulfanyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[7-bromo-2-methylsulfanyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1,4-oxazepane
PubChem CID170967674
Molecular FormulaC14H14BrF3N4OS
Molecular Weight423.26 g/mol
Exact Mass422.00
IUPAC Name4-[7-bromo-2-methylsulfanyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1,4-oxazepane
SMILESCSc1nc(N2CCCOCC2)c2nc(C(F)(F)F)c(Br)cc2n1
InChIInChI=1S/C14H14BrF3N4OS/c1-24-13-19-9-7-8(15)11(14(16,17)18)20-10(9)12(21-13)22-3-2-5-23-6-4-22/h7H,2-6H2,1H3
InChIKeyJKUQWBITWYHNQI-UHFFFAOYSA-N
XLogP3.75
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-2-methylsulfanyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1,4-oxazepane?
The IUPAC name of 4-[7-bromo-2-methylsulfanyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1,4-oxazepane (CID 170967674) is 4-[7-bromo-2-methylsulfanyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1,4-oxazepane.
What is the SMILES notation for 4-[7-bromo-2-methylsulfanyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1,4-oxazepane?
The canonical SMILES for 4-[7-bromo-2-methylsulfanyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1,4-oxazepane is CSc1nc(N2CCCOCC2)c2nc(C(F)(F)F)c(Br)cc2n1.
What is the InChIKey of 4-[7-bromo-2-methylsulfanyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1,4-oxazepane?
The InChIKey is JKUQWBITWYHNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N4OS/c1-24-13-19-9-7-8(15)11(14(16,17)18)20-10(9)12(21-13)22-3-2-5-23-6-4-22/h7H,2-6H2,1H3.
What are the key properties of 4-[7-bromo-2-methylsulfanyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1,4-oxazepane?
4-[7-bromo-2-methylsulfanyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1,4-oxazepane has a molecular weight of 423.26 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-2-methylsulfanyl-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]-1,4-oxazepane is sourced from PubChem (CID 170967674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).