8-bromo-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine

C12H9BrN2OS — CID 167503185

IUPAC8-bromo-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine
SMILESCSc1ncc2c(n1)OCc1cc(Br)ccc1-2
InChIInChI=1S/C12H9BrN2OS/c1-17-12-14-5-10-9-3-2-8(13)4-7(9)6-16-11(10)15-12/h2-5H,6H2,1H3
InChIKeyYDPIPVDKWQDWHI-UHFFFAOYSA-N
MW309.19 g/mol
LogP3.52
Rot. Bonds1

About 8-bromo-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine

8-bromo-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine (PubChem CID 167503185) has the molecular formula C12H9BrN2OS and a molecular weight of 309.19 g/mol. Its IUPAC name is 8-bromo-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine.

Molecular Properties

Compound Name8-bromo-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine
PubChem CID167503185
Molecular FormulaC12H9BrN2OS
Molecular Weight309.19 g/mol
Exact Mass307.96
IUPAC Name8-bromo-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine
SMILESCSc1ncc2c(n1)OCc1cc(Br)ccc1-2
InChIInChI=1S/C12H9BrN2OS/c1-17-12-14-5-10-9-3-2-8(13)4-7(9)6-16-11(10)15-12/h2-5H,6H2,1H3
InChIKeyYDPIPVDKWQDWHI-UHFFFAOYSA-N
XLogP3.52
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[(E)-3-methoxyprop-1-enyl]-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine
CID 167503117
8-(6-methoxypyridazin-4-yl)-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine
CID 167503379
6-(4-bromo-2-chlorophenyl)-7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine
CID 169075113
8-bromo-2-methylsulfanyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
CID 67156595
(6R)-10-bromo-6-ethyl-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7012605
N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-d]pyrimidin-3-amine
CID 167503098
(6S)-10-bromo-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 40736633
10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2895137
3,8-dimethyl-6H-isochromeno[3,4-b]pyrazine
CID 167503115
2-methylsulfanyl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-6-amine
CID 55280138
3-bromo-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one
CID 118573525
tert-butyl 3-[(8-bromo-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 172537094

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine?
The IUPAC name of 8-bromo-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine (CID 167503185) is 8-bromo-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine.
What is the SMILES notation for 8-bromo-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine?
The canonical SMILES for 8-bromo-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine is CSc1ncc2c(n1)OCc1cc(Br)ccc1-2.
What is the InChIKey of 8-bromo-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine?
The InChIKey is YDPIPVDKWQDWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2OS/c1-17-12-14-5-10-9-3-2-8(13)4-7(9)6-16-11(10)15-12/h2-5H,6H2,1H3.
What are the key properties of 8-bromo-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine?
8-bromo-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine has a molecular weight of 309.19 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine is sourced from PubChem (CID 167503185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).