6-[2-[benzyl(methyl)amino]ethylsulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione

C17H23N3O2S — CID 99839345

IUPAC6-[2-[benzyl(methyl)amino]ethylsulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCN(CCSCc1cc(=O)n(C)c(=O)n1C)Cc1ccccc1
InChIInChI=1S/C17H23N3O2S/c1-18(12-14-7-5-4-6-8-14)9-10-23-13-15-11-16(21)20(3)17(22)19(15)2/h4-8,11H,9-10,12-13H2,1-3H3
InChIKeyPREXMSOHQAVNRB-UHFFFAOYSA-N
MW333.46 g/mol
LogP1.45
Rot. Bonds7

About 6-[2-[benzyl(methyl)amino]ethylsulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione

6-[2-[benzyl(methyl)amino]ethylsulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 99839345) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 6-[2-[benzyl(methyl)amino]ethylsulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-[benzyl(methyl)amino]ethylsulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID99839345
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name6-[2-[benzyl(methyl)amino]ethylsulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCN(CCSCc1cc(=O)n(C)c(=O)n1C)Cc1ccccc1
InChIInChI=1S/C17H23N3O2S/c1-18(12-14-7-5-4-6-8-14)9-10-23-13-15-11-16(21)20(3)17(22)19(15)2/h4-8,11H,9-10,12-13H2,1-3H3
InChIKeyPREXMSOHQAVNRB-UHFFFAOYSA-N
XLogP1.45
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-[2-[benzyl(methyl)amino]ethylsulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[2-[benzyl(methyl)amino]ethylsulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione (CID 99839345) is 6-[2-[benzyl(methyl)amino]ethylsulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-[benzyl(methyl)amino]ethylsulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[2-[benzyl(methyl)amino]ethylsulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione is CN(CCSCc1cc(=O)n(C)c(=O)n1C)Cc1ccccc1.
What is the InChIKey of 6-[2-[benzyl(methyl)amino]ethylsulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is PREXMSOHQAVNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-18(12-14-7-5-4-6-8-14)9-10-23-13-15-11-16(21)20(3)17(22)19(15)2/h4-8,11H,9-10,12-13H2,1-3H3.
What are the key properties of 6-[2-[benzyl(methyl)amino]ethylsulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
6-[2-[benzyl(methyl)amino]ethylsulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 333.46 g/mol, XLogP of 1.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[benzyl(methyl)amino]ethylsulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 99839345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).