5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one

C13H11ClN2O3S — CID 114791347

IUPAC5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Sc2ccc3c(c2)OCCCO3)c1Cl
InChIInChI=1S/C13H11ClN2O3S/c14-11-12(17)15-7-16-13(11)20-8-2-3-9-10(6-8)19-5-1-4-18-9/h2-3,6-7H,1,4-5H2,(H,15,16,17)
InChIKeyGRRSRXDFBPSTAH-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.74
Rot. Bonds2

About 5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one

5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114791347) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is 5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114791347
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Name5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Sc2ccc3c(c2)OCCCO3)c1Cl
InChIInChI=1S/C13H11ClN2O3S/c14-11-12(17)15-7-16-13(11)20-8-2-3-9-10(6-8)19-5-1-4-18-9/h2-3,6-7H,1,4-5H2,(H,15,16,17)
InChIKeyGRRSRXDFBPSTAH-UHFFFAOYSA-N
XLogP2.74
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-chloro-4-(4-methylphenyl)sulfanyl-1H-pyrimidin-6-one
CID 114790969
5-chloro-4-(3-fluorophenyl)sulfanyl-1H-pyrimidin-6-one
CID 114791314
4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one
CID 114791065
4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine
CID 115478629
3-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine
CID 113318600
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136692107
5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridin-3-amine
CID 115478291
5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one
CID 136973683
5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1H-pyrimidin-6-one
CID 136970434
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106515201
4-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
CID 115280332
5-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
CID 114791282

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one (CID 114791347) is 5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one is O=c1[nH]cnc(Sc2ccc3c(c2)OCCCO3)c1Cl.
What is the InChIKey of 5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is GRRSRXDFBPSTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c14-11-12(17)15-7-16-13(11)20-8-2-3-9-10(6-8)19-5-1-4-18-9/h2-3,6-7H,1,4-5H2,(H,15,16,17).
What are the key properties of 5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one?
5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 310.76 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114791347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).