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

C12H11BrN2OS — CID 7184012

IUPAC4-[(4-bromophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one
SMILESCc1cc(SCc2ccc(Br)cc2)nc(=O)[nH]1
InChIInChI=1S/C12H11BrN2OS/c1-8-6-11(15-12(16)14-8)17-7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyGNOHGNLNPRJKNV-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.13
Rot. Bonds3

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

4-[(4-bromophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one (PubChem CID 7184012) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one
PubChem CID7184012
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name4-[(4-bromophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one
SMILESCc1cc(SCc2ccc(Br)cc2)nc(=O)[nH]1
InChIInChI=1S/C12H11BrN2OS/c1-8-6-11(15-12(16)14-8)17-7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyGNOHGNLNPRJKNV-UHFFFAOYSA-N
XLogP3.13
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one?
The IUPAC name of 4-[(4-bromophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one (CID 7184012) is 4-[(4-bromophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(4-bromophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(4-bromophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one is Cc1cc(SCc2ccc(Br)cc2)nc(=O)[nH]1.
What is the InChIKey of 4-[(4-bromophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one?
The InChIKey is GNOHGNLNPRJKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c1-8-6-11(15-12(16)14-8)17-7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,14,15,16).
What are the key properties of 4-[(4-bromophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one?
4-[(4-bromophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one has a molecular weight of 311.20 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one is sourced from PubChem (CID 7184012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).