4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine

C13H11ClN2O2S — CID 115478629

IUPAC4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine
SMILESCc1c(Cl)ncnc1Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H11ClN2O2S/c1-8-12(14)15-7-16-13(8)19-9-2-3-10-11(6-9)18-5-4-17-10/h2-3,6-7H,4-5H2,1H3
InChIKeyOQIYNSVNKPUQHA-UHFFFAOYSA-N
MW294.76 g/mol
LogP3.36
Rot. Bonds2

About 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine

4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine (PubChem CID 115478629) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine
PubChem CID115478629
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC Name4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine
SMILESCc1c(Cl)ncnc1Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H11ClN2O2S/c1-8-12(14)15-7-16-13(8)19-9-2-3-10-11(6-9)18-5-4-17-10/h2-3,6-7H,4-5H2,1H3
InChIKeyOQIYNSVNKPUQHA-UHFFFAOYSA-N
XLogP3.36
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N,2,5-trimethylpyrimidin-4-amine
CID 115479576
2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyridine
CID 83269545
5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridin-3-amine
CID 115478291
5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one
CID 114791347
3-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine
CID 113318405
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 4846404
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine
CID 115479565
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-fluoropyrimidin-2-yl]hydrazine
CID 115479600
2-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine
CID 113221068
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carbonitrile
CID 71651554
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478517
4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-propan-2-ylpyrimidine
CID 115478614

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine?
The IUPAC name of 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine (CID 115478629) is 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine.
What is the SMILES notation for 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine?
The canonical SMILES for 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine is Cc1c(Cl)ncnc1Sc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine?
The InChIKey is OQIYNSVNKPUQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c1-8-12(14)15-7-16-13(8)19-9-2-3-10-11(6-9)18-5-4-17-10/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine?
4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine has a molecular weight of 294.76 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine is sourced from PubChem (CID 115478629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).