(4R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrimidin-6-one

C14H16N2O3S — CID 40617400

IUPAC(4R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrimidin-6-one
SMILESC[C@@H]1CC(=O)NC(SC[C@@H]2COc3ccccc3O2)=N1
InChIInChI=1S/C14H16N2O3S/c1-9-6-13(17)16-14(15-9)20-8-10-7-18-11-4-2-3-5-12(11)19-10/h2-5,9-10H,6-8H2,1H3,(H,15,16,17)/t9-,10+/m1/s1
InChIKeyLCAMAHCMQUSZME-ZJUUUORDSA-N
MW292.36 g/mol
LogP1.82
Rot. Bonds2

About (4R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrimidin-6-one

(4R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrimidin-6-one (PubChem CID 40617400) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is (4R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name(4R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrimidin-6-one
PubChem CID40617400
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name(4R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrimidin-6-one
SMILESC[C@@H]1CC(=O)NC(SC[C@@H]2COc3ccccc3O2)=N1
InChIInChI=1S/C14H16N2O3S/c1-9-6-13(17)16-14(15-9)20-8-10-7-18-11-4-2-3-5-12(11)19-10/h2-5,9-10H,6-8H2,1H3,(H,15,16,17)/t9-,10+/m1/s1
InChIKeyLCAMAHCMQUSZME-ZJUUUORDSA-N
XLogP1.82
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrimidin-6-one with MolForge

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Related Compounds

(4R)-2-benzylsulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one
CID 40642535
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 40560885
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole
CID 686008
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole
CID 4592616
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyrazin-2-amine
CID 106678680
(5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 34754535
6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyridin-3-amine
CID 43301150
5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7472644
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole
CID 17448462
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 43241355
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanylmethyl)azetidine
CID 66288234

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrimidin-6-one?
The IUPAC name of (4R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrimidin-6-one (CID 40617400) is (4R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrimidin-6-one.
What is the SMILES notation for (4R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrimidin-6-one?
The canonical SMILES for (4R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrimidin-6-one is C[C@@H]1CC(=O)NC(SC[C@@H]2COc3ccccc3O2)=N1.
What is the InChIKey of (4R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrimidin-6-one?
The InChIKey is LCAMAHCMQUSZME-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9-6-13(17)16-14(15-9)20-8-10-7-18-11-4-2-3-5-12(11)19-10/h2-5,9-10H,6-8H2,1H3,(H,15,16,17)/t9-,10+/m1/s1.
What are the key properties of (4R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrimidin-6-one?
(4R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrimidin-6-one has a molecular weight of 292.36 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrimidin-6-one is sourced from PubChem (CID 40617400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).