2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one

C19H15ClN2O3S — CID 136685529

IUPAC2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(SCc2cc(Cl)cc3c2OCOC3)[nH]1
InChIInChI=1S/C19H15ClN2O3S/c20-15-6-13-9-24-11-25-18(13)14(7-15)10-26-19-21-16(8-17(23)22-19)12-4-2-1-3-5-12/h1-8H,9-11H2,(H,21,22,23)
InChIKeyRZBWVOBDYXUALM-UHFFFAOYSA-N
MW386.86 g/mol
LogP4.25
Rot. Bonds4

About 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one (PubChem CID 136685529) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
PubChem CID136685529
Molecular FormulaC19H15ClN2O3S
Molecular Weight386.86 g/mol
Exact Mass386.05
IUPAC Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(SCc2cc(Cl)cc3c2OCOC3)[nH]1
InChIInChI=1S/C19H15ClN2O3S/c20-15-6-13-9-24-11-25-18(13)14(7-15)10-26-19-21-16(8-17(23)22-19)12-4-2-1-3-5-12/h1-8H,9-11H2,(H,21,22,23)
InChIKeyRZBWVOBDYXUALM-UHFFFAOYSA-N
XLogP4.25
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one (CID 136685529) is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one is O=c1cc(-c2ccccc2)nc(SCc2cc(Cl)cc3c2OCOC3)[nH]1.
What is the InChIKey of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is RZBWVOBDYXUALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c20-15-6-13-9-24-11-25-18(13)14(7-15)10-26-19-21-16(8-17(23)22-19)12-4-2-1-3-5-12/h1-8H,9-11H2,(H,21,22,23).
What are the key properties of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 386.86 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136685529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).