5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one

C14H14N2O3S — CID 70591516

IUPAC5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(CC2COc3ccccc3O2)c(=O)[nH]1
InChIInChI=1S/C14H14N2O3S/c1-20-14-15-7-9(13(17)16-14)6-10-8-18-11-4-2-3-5-12(11)19-10/h2-5,7,10H,6,8H2,1H3,(H,15,16,17)
InChIKeySFWXQSSRLSZCIO-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.87
Rot. Bonds3

About 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one

5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 70591516) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID70591516
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(CC2COc3ccccc3O2)c(=O)[nH]1
InChIInChI=1S/C14H14N2O3S/c1-20-14-15-7-9(13(17)16-14)6-10-8-18-11-4-2-3-5-12(11)19-10/h2-5,7,10H,6,8H2,1H3,(H,15,16,17)
InChIKeySFWXQSSRLSZCIO-UHFFFAOYSA-N
XLogP1.87
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylimidazole
CID 6603891
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylimidazole chloride
CID 51371238
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylacetamide
CID 137264861
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 97153419
2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 43026675
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole
CID 686008
1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine
CID 91314133
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 6933956
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanylmethyl)azetidine
CID 66288234

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one (CID 70591516) is 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1ncc(CC2COc3ccccc3O2)c(=O)[nH]1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is SFWXQSSRLSZCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-20-14-15-7-9(13(17)16-14)6-10-8-18-11-4-2-3-5-12(11)19-10/h2-5,7,10H,6,8H2,1H3,(H,15,16,17).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 290.34 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 70591516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).