4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-propan-2-ylpyrimidine

C15H15ClN2O2S — CID 115478614

IUPAC4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-propan-2-ylpyrimidine
SMILESCC(C)c1nc(Cl)cc(Sc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C15H15ClN2O2S/c1-9(2)15-17-13(16)8-14(18-15)21-10-3-4-11-12(7-10)20-6-5-19-11/h3-4,7-9H,5-6H2,1-2H3
InChIKeyOVIYXUCCQBKPKP-UHFFFAOYSA-N
MW322.82 g/mol
LogP4.18
Rot. Bonds3

About 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-propan-2-ylpyrimidine

4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-propan-2-ylpyrimidine (PubChem CID 115478614) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-propan-2-ylpyrimidine
PubChem CID115478614
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Name4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-propan-2-ylpyrimidine
SMILESCC(C)c1nc(Cl)cc(Sc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C15H15ClN2O2S/c1-9(2)15-17-13(16)8-14(18-15)21-10-3-4-11-12(7-10)20-6-5-19-11/h3-4,7-9H,5-6H2,1-2H3
InChIKeyOVIYXUCCQBKPKP-UHFFFAOYSA-N
XLogP4.18
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine
CID 113221068
2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyridine
CID 83269545
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478517
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478293
6-(3,4-dichlorophenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine
CID 80963744
2-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyrimidin-4-amine
CID 115479558
4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478328
[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-pyridinyl]methanamine
CID 115478659
4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine
CID 115478629
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzonitrile
CID 115478412
5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridin-3-amine
CID 115478291
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478528

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-propan-2-ylpyrimidine?
The IUPAC name of 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-propan-2-ylpyrimidine (CID 115478614) is 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-propan-2-ylpyrimidine is CC(C)c1nc(Cl)cc(Sc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-propan-2-ylpyrimidine?
The InChIKey is OVIYXUCCQBKPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c1-9(2)15-17-13(16)8-14(18-15)21-10-3-4-11-12(7-10)20-6-5-19-11/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-propan-2-ylpyrimidine?
4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-propan-2-ylpyrimidine has a molecular weight of 322.82 g/mol, XLogP of 4.18, 3 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)-2-propan-2-ylpyrimidine is sourced from PubChem (CID 115478614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).