6-bromo-8-(2-methylpropoxy)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

C12H14BrN3O2S — CID 154553037

IUPAC6-bromo-8-(2-methylpropoxy)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2cc(Br)c(=O)n(OCC(C)C)c2n1
InChIInChI=1S/C12H14BrN3O2S/c1-7(2)6-18-16-10-8(4-9(13)11(16)17)5-14-12(15-10)19-3/h4-5,7H,6H2,1-3H3
InChIKeyCUBZCMQCCLAPQU-UHFFFAOYSA-N
MW344.23 g/mol
LogP2.36
Rot. Bonds4

About 6-bromo-8-(2-methylpropoxy)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

6-bromo-8-(2-methylpropoxy)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 154553037) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is 6-bromo-8-(2-methylpropoxy)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-bromo-8-(2-methylpropoxy)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
PubChem CID154553037
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name6-bromo-8-(2-methylpropoxy)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2cc(Br)c(=O)n(OCC(C)C)c2n1
InChIInChI=1S/C12H14BrN3O2S/c1-7(2)6-18-16-10-8(4-9(13)11(16)17)5-14-12(15-10)19-3/h4-5,7H,6H2,1-3H3
InChIKeyCUBZCMQCCLAPQU-UHFFFAOYSA-N
XLogP2.36
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(2-methylpropan-2-yl)oxy]-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 58395614
6-chloro-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 135381338
tert-butyl 4-(6-bromo-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate
CID 166644561
6-(difluoromethoxymethyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;ethane
CID 177155768
7-(1-methoxypropan-2-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 175544012
6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 59681427
6-(2-chlorophenyl)-8-(2-methylpropylamino)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 23551769
6-bromo-8-[(2-methylpropan-2-yl)oxy]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 58395568
6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 137491286
6-bromo-2-(dimethylaminosulfanyloxy)-8-ethylpyrido[2,3-d]pyrimidin-7-one;sulfane
CID 154981139
8-ethyl-6-(2-methylphenyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 102178580
1-(5-bromo-2-methylsulfanylpyrimidin-4-yl)ethanamine
CID 130153690

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-(2-methylpropoxy)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-bromo-8-(2-methylpropoxy)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (CID 154553037) is 6-bromo-8-(2-methylpropoxy)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-bromo-8-(2-methylpropoxy)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-bromo-8-(2-methylpropoxy)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is CSc1ncc2cc(Br)c(=O)n(OCC(C)C)c2n1.
What is the InChIKey of 6-bromo-8-(2-methylpropoxy)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is CUBZCMQCCLAPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-7(2)6-18-16-10-8(4-9(13)11(16)17)5-14-12(15-10)19-3/h4-5,7H,6H2,1-3H3.
What are the key properties of 6-bromo-8-(2-methylpropoxy)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
6-bromo-8-(2-methylpropoxy)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 344.23 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-(2-methylpropoxy)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 154553037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).