8-bromo-6-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one

C15H13BrFN3OS — CID 166160088

IUPAC8-bromo-6-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
SMILESCSc1ncc2c(=O)n(C3=C(C)CCC=C3F)cc(Br)c2n1
InChIInChI=1S/C15H13BrFN3OS/c1-8-4-3-5-11(17)13(8)20-7-10(16)12-9(14(20)21)6-18-15(19-12)22-2/h5-7H,3-4H2,1-2H3
InChIKeyURGUHZNSVRDDLP-UHFFFAOYSA-N
MW382.26 g/mol
LogP4.15
Rot. Bonds2

About 8-bromo-6-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one

8-bromo-6-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one (PubChem CID 166160088) has the molecular formula C15H13BrFN3OS and a molecular weight of 382.26 g/mol. Its IUPAC name is 8-bromo-6-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name8-bromo-6-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
PubChem CID166160088
Molecular FormulaC15H13BrFN3OS
Molecular Weight382.26 g/mol
Exact Mass380.99
IUPAC Name8-bromo-6-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
SMILESCSc1ncc2c(=O)n(C3=C(C)CCC=C3F)cc(Br)c2n1
InChIInChI=1S/C15H13BrFN3OS/c1-8-4-3-5-11(17)13(8)20-7-10(16)12-9(14(20)21)6-18-15(19-12)22-2/h5-7H,3-4H2,1-2H3
InChIKeyURGUHZNSVRDDLP-UHFFFAOYSA-N
XLogP4.15
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 8-bromo-6-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one (CID 166160088) is 8-bromo-6-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 8-bromo-6-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 8-bromo-6-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one is CSc1ncc2c(=O)n(C3=C(C)CCC=C3F)cc(Br)c2n1.
What is the InChIKey of 8-bromo-6-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
The InChIKey is URGUHZNSVRDDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN3OS/c1-8-4-3-5-11(17)13(8)20-7-10(16)12-9(14(20)21)6-18-15(19-12)22-2/h5-7H,3-4H2,1-2H3.
What are the key properties of 8-bromo-6-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one?
8-bromo-6-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one has a molecular weight of 382.26 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 166160088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).