2-ethyl-2-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]butanoic acid

C12H19N3O2S — CID 106972325

IUPAC2-ethyl-2-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNc1cc(SC)ncn1)C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-4-12(5-2,11(16)17)7-13-9-6-10(18-3)15-8-14-9/h6,8H,4-5,7H2,1-3H3,(H,16,17)(H,13,14,15)
InChIKeyUQBDRIDVFHNPGQ-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.50
Rot. Bonds7

About 2-ethyl-2-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]butanoic acid

2-ethyl-2-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]butanoic acid (PubChem CID 106972325) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-ethyl-2-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]butanoic acid
PubChem CID106972325
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-ethyl-2-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNc1cc(SC)ncn1)C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-4-12(5-2,11(16)17)7-13-9-6-10(18-3)15-8-14-9/h6,8H,4-5,7H2,1-3H3,(H,16,17)(H,13,14,15)
InChIKeyUQBDRIDVFHNPGQ-UHFFFAOYSA-N
XLogP2.50
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propanamide
CID 106277817
2-ethyl-2-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]butan-1-ol
CID 114164755
6-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 106972565
3,3-dimethyl-4-[(6-methylsulfanylpyrimidin-4-yl)amino]butan-1-ol
CID 106144784
2-ethyl-2-[(6-methylsulfanylpyrimidin-4-yl)amino]propane-1,3-diol
CID 107866289
5,5-dimethyl-3-[(6-methylsulfanylpyrimidin-4-yl)amino]hexanoic acid
CID 106972354
N-(2-methylpropyl)-6-methylsulfanylpyrimidin-4-amine
CID 106972533
2-[[(6-ethoxy-2-methylpyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid
CID 115430115
1-N-(6-methylsulfanylpyrimidin-4-yl)propane-1,2-diamine
CID 106973229
6-methylsulfanyl-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine
CID 106430433
N-(cyclopropylmethyl)-6-methylsulfanylpyrimidin-4-amine
CID 106972538
2-ethyl-2-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]butanoic acid
CID 136972236

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]butanoic acid (CID 106972325) is 2-ethyl-2-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]butanoic acid is CCC(CC)(CNc1cc(SC)ncn1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]butanoic acid?
The InChIKey is UQBDRIDVFHNPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-4-12(5-2,11(16)17)7-13-9-6-10(18-3)15-8-14-9/h6,8H,4-5,7H2,1-3H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-ethyl-2-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]butanoic acid?
2-ethyl-2-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]butanoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]butanoic acid is sourced from PubChem (CID 106972325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).