3-[[2-[acetyl(methyl)amino]pyrimidin-4-yl]methylsulfanyl]-N,N-dimethylpropanamide

C13H20N4O2S — CID 58279622

IUPAC3-[[2-[acetyl(methyl)amino]pyrimidin-4-yl]methylsulfanyl]-N,N-dimethylpropanamide
SMILESCC(=O)N(C)c1nccc(CSCCC(=O)N(C)C)n1
InChIInChI=1S/C13H20N4O2S/c1-10(18)17(4)13-14-7-5-11(15-13)9-20-8-6-12(19)16(2)3/h5,7H,6,8-9H2,1-4H3
InChIKeyJHVXPBWOLWQDSE-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.17
Rot. Bonds6

About 3-[[2-[acetyl(methyl)amino]pyrimidin-4-yl]methylsulfanyl]-N,N-dimethylpropanamide

3-[[2-[acetyl(methyl)amino]pyrimidin-4-yl]methylsulfanyl]-N,N-dimethylpropanamide (PubChem CID 58279622) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-[[2-[acetyl(methyl)amino]pyrimidin-4-yl]methylsulfanyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[[2-[acetyl(methyl)amino]pyrimidin-4-yl]methylsulfanyl]-N,N-dimethylpropanamide
PubChem CID58279622
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name3-[[2-[acetyl(methyl)amino]pyrimidin-4-yl]methylsulfanyl]-N,N-dimethylpropanamide
SMILESCC(=O)N(C)c1nccc(CSCCC(=O)N(C)C)n1
InChIInChI=1S/C13H20N4O2S/c1-10(18)17(4)13-14-7-5-11(15-13)9-20-8-6-12(19)16(2)3/h5,7H,6,8-9H2,1-4H3
InChIKeyJHVXPBWOLWQDSE-UHFFFAOYSA-N
XLogP1.17
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[acetyl(methyl)amino]pyrimidin-4-yl]methylsulfanyl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[[2-[acetyl(methyl)amino]pyrimidin-4-yl]methylsulfanyl]-N,N-dimethylpropanamide (CID 58279622) is 3-[[2-[acetyl(methyl)amino]pyrimidin-4-yl]methylsulfanyl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[[2-[acetyl(methyl)amino]pyrimidin-4-yl]methylsulfanyl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[[2-[acetyl(methyl)amino]pyrimidin-4-yl]methylsulfanyl]-N,N-dimethylpropanamide is CC(=O)N(C)c1nccc(CSCCC(=O)N(C)C)n1.
What is the InChIKey of 3-[[2-[acetyl(methyl)amino]pyrimidin-4-yl]methylsulfanyl]-N,N-dimethylpropanamide?
The InChIKey is JHVXPBWOLWQDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-10(18)17(4)13-14-7-5-11(15-13)9-20-8-6-12(19)16(2)3/h5,7H,6,8-9H2,1-4H3.
What are the key properties of 3-[[2-[acetyl(methyl)amino]pyrimidin-4-yl]methylsulfanyl]-N,N-dimethylpropanamide?
3-[[2-[acetyl(methyl)amino]pyrimidin-4-yl]methylsulfanyl]-N,N-dimethylpropanamide has a molecular weight of 296.40 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[acetyl(methyl)amino]pyrimidin-4-yl]methylsulfanyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 58279622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).