2-[[(6-ethoxy-2-methylpyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid

C14H23N3O3 — CID 115430115

IUPAC2-[[(6-ethoxy-2-methylpyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid
SMILESCCOc1cc(NCC(CC)(CC)C(=O)O)nc(C)n1
InChIInChI=1S/C14H23N3O3/c1-5-14(6-2,13(18)19)9-15-11-8-12(20-7-3)17-10(4)16-11/h8H,5-7,9H2,1-4H3,(H,18,19)(H,15,16,17)
InChIKeyRVERIWSXBNLFNH-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.49
Rot. Bonds8

About 2-[[(6-ethoxy-2-methylpyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid

2-[[(6-ethoxy-2-methylpyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid (PubChem CID 115430115) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[[(6-ethoxy-2-methylpyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(6-ethoxy-2-methylpyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid
PubChem CID115430115
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name2-[[(6-ethoxy-2-methylpyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid
SMILESCCOc1cc(NCC(CC)(CC)C(=O)O)nc(C)n1
InChIInChI=1S/C14H23N3O3/c1-5-14(6-2,13(18)19)9-15-11-8-12(20-7-3)17-10(4)16-11/h8H,5-7,9H2,1-4H3,(H,18,19)(H,15,16,17)
InChIKeyRVERIWSXBNLFNH-UHFFFAOYSA-N
XLogP2.49
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]acetic acid
CID 66332295
2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid
CID 66332496
2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]acetamide
CID 66325856
3-[(6-methoxy-2-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 115427635
6-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-4,4-dimethylhexanoic acid
CID 66332096
1-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid
CID 66333915
1-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-4-methoxy-2-methylbutan-2-ol
CID 106257562
2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-N-ethyl-N-methylacetamide
CID 114133921
2-ethyl-2-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]butanoic acid
CID 136972236
3-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]propane-1,2-diol
CID 66326521
4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66331884
5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid
CID 113440784

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-ethoxy-2-methylpyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(6-ethoxy-2-methylpyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid (CID 115430115) is 2-[[(6-ethoxy-2-methylpyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(6-ethoxy-2-methylpyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(6-ethoxy-2-methylpyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid is CCOc1cc(NCC(CC)(CC)C(=O)O)nc(C)n1.
What is the InChIKey of 2-[[(6-ethoxy-2-methylpyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid?
The InChIKey is RVERIWSXBNLFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-5-14(6-2,13(18)19)9-15-11-8-12(20-7-3)17-10(4)16-11/h8H,5-7,9H2,1-4H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[[(6-ethoxy-2-methylpyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid?
2-[[(6-ethoxy-2-methylpyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid has a molecular weight of 281.36 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-ethoxy-2-methylpyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 115430115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).