methyl 2-amino-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylhexanoate

C14H23N3O2S — CID 62304479

IUPACmethyl 2-amino-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylhexanoate
SMILESCOC(=O)C(C)(N)CCCCSc1nc(C)cc(C)n1
InChIInChI=1S/C14H23N3O2S/c1-10-9-11(2)17-13(16-10)20-8-6-5-7-14(3,15)12(18)19-4/h9H,5-8,15H2,1-4H3
InChIKeyCDWBVNGSQXOALZ-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.25
Rot. Bonds7

About methyl 2-amino-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylhexanoate

methyl 2-amino-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylhexanoate (PubChem CID 62304479) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is methyl 2-amino-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylhexanoate.

Molecular Properties

Compound Namemethyl 2-amino-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylhexanoate
PubChem CID62304479
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Namemethyl 2-amino-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylhexanoate
SMILESCOC(=O)C(C)(N)CCCCSc1nc(C)cc(C)n1
InChIInChI=1S/C14H23N3O2S/c1-10-9-11(2)17-13(16-10)20-8-6-5-7-14(3,15)12(18)19-4/h9H,5-8,15H2,1-4H3
InChIKeyCDWBVNGSQXOALZ-UHFFFAOYSA-N
XLogP2.25
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-((4,6-Dimethylpyrimidin-2-yl)thio)hexanoic acid
CID 2928993
6-(4,6-Dimethylpyrimidin-2-yl)sulfanylhexyl 3-oxobutanoate
CID 17995767
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoate
CID 1972382
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoic acid
CID 1972383
(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoate
CID 1972384
(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoic acid
CID 1972385
Methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate
CID 4992492
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate
CID 6945071
CID 7175661
CID 7175661
Ethyl 6-(4,6-dimethylpyrimidin-2-yl)sulfanylhexanoate
CID 9814339
6-(4,6-Dimethylpyrimidin-2-yl)sulfanylhexanoic acid
CID 9943024
Ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylpentanoate
CID 15070581

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylhexanoate?
The IUPAC name of methyl 2-amino-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylhexanoate (CID 62304479) is methyl 2-amino-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylhexanoate.
What is the SMILES notation for methyl 2-amino-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylhexanoate?
The canonical SMILES for methyl 2-amino-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylhexanoate is COC(=O)C(C)(N)CCCCSc1nc(C)cc(C)n1.
What is the InChIKey of methyl 2-amino-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylhexanoate?
The InChIKey is CDWBVNGSQXOALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-10-9-11(2)17-13(16-10)20-8-6-5-7-14(3,15)12(18)19-4/h9H,5-8,15H2,1-4H3.
What are the key properties of methyl 2-amino-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylhexanoate?
methyl 2-amino-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylhexanoate has a molecular weight of 297.42 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylhexanoate is sourced from PubChem (CID 62304479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).