1-[2-(diethylamino)-4-methyl-6-(3-sulfanylpropylsulfanyl)pyrimidin-5-yl]ethanone

C14H23N3OS2 — CID 102093401

IUPAC1-[2-(diethylamino)-4-methyl-6-(3-sulfanylpropylsulfanyl)pyrimidin-5-yl]ethanone
SMILESCCN(CC)c1nc(C)c(C(C)=O)c(SCCCS)n1
InChIInChI=1S/C14H23N3OS2/c1-5-17(6-2)14-15-10(3)12(11(4)18)13(16-14)20-9-7-8-19/h19H,5-9H2,1-4H3
InChIKeyIUHADVYPMVIOHY-UHFFFAOYSA-N
MW313.49 g/mol
LogP3.25
Rot. Bonds8

About 1-[2-(diethylamino)-4-methyl-6-(3-sulfanylpropylsulfanyl)pyrimidin-5-yl]ethanone

1-[2-(diethylamino)-4-methyl-6-(3-sulfanylpropylsulfanyl)pyrimidin-5-yl]ethanone (PubChem CID 102093401) has the molecular formula C14H23N3OS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-[2-(diethylamino)-4-methyl-6-(3-sulfanylpropylsulfanyl)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(diethylamino)-4-methyl-6-(3-sulfanylpropylsulfanyl)pyrimidin-5-yl]ethanone
PubChem CID102093401
Molecular FormulaC14H23N3OS2
Molecular Weight313.49 g/mol
Exact Mass313.13
IUPAC Name1-[2-(diethylamino)-4-methyl-6-(3-sulfanylpropylsulfanyl)pyrimidin-5-yl]ethanone
SMILESCCN(CC)c1nc(C)c(C(C)=O)c(SCCCS)n1
InChIInChI=1S/C14H23N3OS2/c1-5-17(6-2)14-15-10(3)12(11(4)18)13(16-14)20-9-7-8-19/h19H,5-9H2,1-4H3
InChIKeyIUHADVYPMVIOHY-UHFFFAOYSA-N
XLogP3.25
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-4-methyl-6-(3-sulfanylpropylsulfanyl)pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-(diethylamino)-4-methyl-6-(3-sulfanylpropylsulfanyl)pyrimidin-5-yl]ethanone (CID 102093401) is 1-[2-(diethylamino)-4-methyl-6-(3-sulfanylpropylsulfanyl)pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-(diethylamino)-4-methyl-6-(3-sulfanylpropylsulfanyl)pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-(diethylamino)-4-methyl-6-(3-sulfanylpropylsulfanyl)pyrimidin-5-yl]ethanone is CCN(CC)c1nc(C)c(C(C)=O)c(SCCCS)n1.
What is the InChIKey of 1-[2-(diethylamino)-4-methyl-6-(3-sulfanylpropylsulfanyl)pyrimidin-5-yl]ethanone?
The InChIKey is IUHADVYPMVIOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS2/c1-5-17(6-2)14-15-10(3)12(11(4)18)13(16-14)20-9-7-8-19/h19H,5-9H2,1-4H3.
What are the key properties of 1-[2-(diethylamino)-4-methyl-6-(3-sulfanylpropylsulfanyl)pyrimidin-5-yl]ethanone?
1-[2-(diethylamino)-4-methyl-6-(3-sulfanylpropylsulfanyl)pyrimidin-5-yl]ethanone has a molecular weight of 313.49 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-4-methyl-6-(3-sulfanylpropylsulfanyl)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 102093401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).