2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4,5,6-trimethylpyrimidine

C16H17BrN2O2S — CID 42983878

IUPAC2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4,5,6-trimethylpyrimidine
SMILESCc1nc(SCc2cc3c(cc2Br)OCCO3)nc(C)c1C
InChIInChI=1S/C16H17BrN2O2S/c1-9-10(2)18-16(19-11(9)3)22-8-12-6-14-15(7-13(12)17)21-5-4-20-14/h6-7H,4-5,8H2,1-3H3
InChIKeyWDYOFFWDPNNRNZ-UHFFFAOYSA-N
MW381.30 g/mol
LogP4.23
Rot. Bonds3

About 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4,5,6-trimethylpyrimidine

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4,5,6-trimethylpyrimidine (PubChem CID 42983878) has the molecular formula C16H17BrN2O2S and a molecular weight of 381.30 g/mol. Its IUPAC name is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4,5,6-trimethylpyrimidine.

Molecular Properties

Compound Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4,5,6-trimethylpyrimidine
PubChem CID42983878
Molecular FormulaC16H17BrN2O2S
Molecular Weight381.30 g/mol
Exact Mass380.02
IUPAC Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4,5,6-trimethylpyrimidine
SMILESCc1nc(SCc2cc3c(cc2Br)OCCO3)nc(C)c1C
InChIInChI=1S/C16H17BrN2O2S/c1-9-10(2)18-16(19-11(9)3)22-8-12-6-14-15(7-13(12)17)21-5-4-20-14/h6-7H,4-5,8H2,1-3H3
InChIKeyWDYOFFWDPNNRNZ-UHFFFAOYSA-N
XLogP4.23
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4,5,6-trimethylpyrimidine with MolForge

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Related Compounds

3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-1H-1,2,4-triazole
CID 24613905
4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
CID 43299353
5-bromo-6-[(4-methylphenyl)sulfanylmethyl]-1,3-benzodioxole
CID 825356
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline
CID 79130806
4-benzyl-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 31840468
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 31838810
7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 61347448
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-methyl-1,2,4-triazole
CID 42983856
4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
CID 79524687
5-bromo-6-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3-benzodioxole
CID 7434461
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3395682
5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole
CID 10446062

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4,5,6-trimethylpyrimidine?
The IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4,5,6-trimethylpyrimidine (CID 42983878) is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4,5,6-trimethylpyrimidine.
What is the SMILES notation for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4,5,6-trimethylpyrimidine?
The canonical SMILES for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4,5,6-trimethylpyrimidine is Cc1nc(SCc2cc3c(cc2Br)OCCO3)nc(C)c1C.
What is the InChIKey of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4,5,6-trimethylpyrimidine?
The InChIKey is WDYOFFWDPNNRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2S/c1-9-10(2)18-16(19-11(9)3)22-8-12-6-14-15(7-13(12)17)21-5-4-20-14/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4,5,6-trimethylpyrimidine?
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4,5,6-trimethylpyrimidine has a molecular weight of 381.30 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4,5,6-trimethylpyrimidine is sourced from PubChem (CID 42983878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).