5,5-dimethyl-3-[(6-methylsulfanylpyrimidin-4-yl)amino]hexanoic acid

C13H21N3O2S — CID 106972354

IUPAC5,5-dimethyl-3-[(6-methylsulfanylpyrimidin-4-yl)amino]hexanoic acid
SMILESCSc1cc(NC(CC(=O)O)CC(C)(C)C)ncn1
InChIInChI=1S/C13H21N3O2S/c1-13(2,3)7-9(5-12(17)18)16-10-6-11(19-4)15-8-14-10/h6,8-9H,5,7H2,1-4H3,(H,17,18)(H,14,15,16)
InChIKeyLIDZFADIZACGQO-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.89
Rot. Bonds6

About 5,5-dimethyl-3-[(6-methylsulfanylpyrimidin-4-yl)amino]hexanoic acid

5,5-dimethyl-3-[(6-methylsulfanylpyrimidin-4-yl)amino]hexanoic acid (PubChem CID 106972354) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 5,5-dimethyl-3-[(6-methylsulfanylpyrimidin-4-yl)amino]hexanoic acid.

Molecular Properties

Compound Name5,5-dimethyl-3-[(6-methylsulfanylpyrimidin-4-yl)amino]hexanoic acid
PubChem CID106972354
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name5,5-dimethyl-3-[(6-methylsulfanylpyrimidin-4-yl)amino]hexanoic acid
SMILESCSc1cc(NC(CC(=O)O)CC(C)(C)C)ncn1
InChIInChI=1S/C13H21N3O2S/c1-13(2,3)7-9(5-12(17)18)16-10-6-11(19-4)15-8-14-10/h6,8-9H,5,7H2,1-4H3,(H,17,18)(H,14,15,16)
InChIKeyLIDZFADIZACGQO-UHFFFAOYSA-N
XLogP2.89
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-methylsulfanyl-N-pentan-3-ylpyrimidin-4-amine
CID 106972535
3-[(6-methylsulfanylpyrimidin-4-yl)amino]pentan-1-ol
CID 106973053
2-[(6-methylsulfanylpyrimidin-4-yl)amino]-N-propan-2-ylpropanamide
CID 106972987
N-(2-methylpropyl)-2-[(6-methylsulfanylpyrimidin-4-yl)amino]propanamide
CID 106972989
2-ethyl-2-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]butanoic acid
CID 106972325
2,2-dimethyl-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propanamide
CID 106277817
3-[(4-carbamoyl-6-methyl-2-pyridinyl)amino]-5,5-dimethylhexanoic acid
CID 114765592
3,3-dimethyl-4-[(6-methylsulfanylpyrimidin-4-yl)amino]butan-1-ol
CID 106144784
N-(2-methylpropyl)-6-methylsulfanylpyrimidin-4-amine
CID 106972533
6-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 106972565
1-N-(6-methylsulfanylpyrimidin-4-yl)propane-1,2-diamine
CID 106973229
N-(4-bromopentan-2-yl)-6-methylsulfanylpyrimidin-4-amine
CID 106973796

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[(6-methylsulfanylpyrimidin-4-yl)amino]hexanoic acid?
The IUPAC name of 5,5-dimethyl-3-[(6-methylsulfanylpyrimidin-4-yl)amino]hexanoic acid (CID 106972354) is 5,5-dimethyl-3-[(6-methylsulfanylpyrimidin-4-yl)amino]hexanoic acid.
What is the SMILES notation for 5,5-dimethyl-3-[(6-methylsulfanylpyrimidin-4-yl)amino]hexanoic acid?
The canonical SMILES for 5,5-dimethyl-3-[(6-methylsulfanylpyrimidin-4-yl)amino]hexanoic acid is CSc1cc(NC(CC(=O)O)CC(C)(C)C)ncn1.
What is the InChIKey of 5,5-dimethyl-3-[(6-methylsulfanylpyrimidin-4-yl)amino]hexanoic acid?
The InChIKey is LIDZFADIZACGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-13(2,3)7-9(5-12(17)18)16-10-6-11(19-4)15-8-14-10/h6,8-9H,5,7H2,1-4H3,(H,17,18)(H,14,15,16).
What are the key properties of 5,5-dimethyl-3-[(6-methylsulfanylpyrimidin-4-yl)amino]hexanoic acid?
5,5-dimethyl-3-[(6-methylsulfanylpyrimidin-4-yl)amino]hexanoic acid has a molecular weight of 283.40 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[(6-methylsulfanylpyrimidin-4-yl)amino]hexanoic acid is sourced from PubChem (CID 106972354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).