4-amino-2-phenacylsulfanyl-1H-pyrimidin-6-one

C12H11N3O2S — CID 135468634

IUPAC4-amino-2-phenacylsulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C12H11N3O2S/c13-10-6-11(17)15-12(14-10)18-7-9(16)8-4-2-1-3-5-8/h1-6H,7H2,(H3,13,14,15,17)
InChIKeyLRJYNLYKXXGVGP-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.33
Rot. Bonds4

About 4-amino-2-phenacylsulfanyl-1H-pyrimidin-6-one

4-amino-2-phenacylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135468634) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 4-amino-2-phenacylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-phenacylsulfanyl-1H-pyrimidin-6-one
PubChem CID135468634
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name4-amino-2-phenacylsulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C12H11N3O2S/c13-10-6-11(17)15-12(14-10)18-7-9(16)8-4-2-1-3-5-8/h1-6H,7H2,(H3,13,14,15,17)
InChIKeyLRJYNLYKXXGVGP-UHFFFAOYSA-N
XLogP1.33
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-phenacylsulfanyl-1H-pyrimidin-6-one (CID 135468634) is 4-amino-2-phenacylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-phenacylsulfanyl-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCC(=O)c2ccccc2)n1.
What is the InChIKey of 4-amino-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is LRJYNLYKXXGVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c13-10-6-11(17)15-12(14-10)18-7-9(16)8-4-2-1-3-5-8/h1-6H,7H2,(H3,13,14,15,17).
What are the key properties of 4-amino-2-phenacylsulfanyl-1H-pyrimidin-6-one?
4-amino-2-phenacylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 261.31 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-phenacylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135468634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).