1-[4-[[2-(dimethylamino)-4-pyridinyl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone

C16H20N4OS — CID 86791774

IUPAC1-[4-[[2-(dimethylamino)-4-pyridinyl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(C)nc(C)nc1SCc1ccnc(N(C)C)c1
InChIInChI=1S/C16H20N4OS/c1-10-15(11(2)21)16(19-12(3)18-10)22-9-13-6-7-17-14(8-13)20(4)5/h6-8H,9H2,1-5H3
InChIKeyFNKSMMFCNKVNMH-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.05
Rot. Bonds5

About 1-[4-[[2-(dimethylamino)-4-pyridinyl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone

1-[4-[[2-(dimethylamino)-4-pyridinyl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone (PubChem CID 86791774) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[4-[[2-(dimethylamino)-4-pyridinyl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-(dimethylamino)-4-pyridinyl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone
PubChem CID86791774
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-[4-[[2-(dimethylamino)-4-pyridinyl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(C)nc(C)nc1SCc1ccnc(N(C)C)c1
InChIInChI=1S/C16H20N4OS/c1-10-15(11(2)21)16(19-12(3)18-10)22-9-13-6-7-17-14(8-13)20(4)5/h6-8H,9H2,1-5H3
InChIKeyFNKSMMFCNKVNMH-UHFFFAOYSA-N
XLogP3.05
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(dimethylamino)-4-pyridinyl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-[[2-(dimethylamino)-4-pyridinyl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone (CID 86791774) is 1-[4-[[2-(dimethylamino)-4-pyridinyl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-(dimethylamino)-4-pyridinyl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-[[2-(dimethylamino)-4-pyridinyl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone is CC(=O)c1c(C)nc(C)nc1SCc1ccnc(N(C)C)c1.
What is the InChIKey of 1-[4-[[2-(dimethylamino)-4-pyridinyl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone?
The InChIKey is FNKSMMFCNKVNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-10-15(11(2)21)16(19-12(3)18-10)22-9-13-6-7-17-14(8-13)20(4)5/h6-8H,9H2,1-5H3.
What are the key properties of 1-[4-[[2-(dimethylamino)-4-pyridinyl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone?
1-[4-[[2-(dimethylamino)-4-pyridinyl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone has a molecular weight of 316.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(dimethylamino)-4-pyridinyl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 86791774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).