2-[(4-bromophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one

C11H9BrN2O2S — CID 19643963

IUPAC2-[(4-bromophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(SCc2ccc(Br)cc2)[nH]1
InChIInChI=1S/C11H9BrN2O2S/c12-8-3-1-7(2-4-8)6-17-11-13-9(15)5-10(16)14-11/h1-5H,6H2,(H2,13,14,15,16)
InChIKeyFVCRGFWOWQKXRY-UHFFFAOYSA-N
MW313.18 g/mol
LogP2.53
Rot. Bonds3

About 2-[(4-bromophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one

2-[(4-bromophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 19643963) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID19643963
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(SCc2ccc(Br)cc2)[nH]1
InChIInChI=1S/C11H9BrN2O2S/c12-8-3-1-7(2-4-8)6-17-11-13-9(15)5-10(16)14-11/h1-5H,6H2,(H2,13,14,15,16)
InChIKeyFVCRGFWOWQKXRY-UHFFFAOYSA-N
XLogP2.53
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one (CID 19643963) is 2-[(4-bromophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one is O=c1cc(O)nc(SCc2ccc(Br)cc2)[nH]1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is FVCRGFWOWQKXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c12-8-3-1-7(2-4-8)6-17-11-13-9(15)5-10(16)14-11/h1-5H,6H2,(H2,13,14,15,16).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
2-[(4-bromophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 313.18 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 19643963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).