5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid

C13H21N3O3 — CID 113440784

IUPAC5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid
SMILESCCOc1cc(NCCCC(C)C(=O)O)nc(C)n1
InChIInChI=1S/C13H21N3O3/c1-4-19-12-8-11(15-10(3)16-12)14-7-5-6-9(2)13(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyGJBRSUYNLUULPW-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.10
Rot. Bonds8

About 5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid

5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid (PubChem CID 113440784) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid
PubChem CID113440784
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid
SMILESCCOc1cc(NCCCC(C)C(=O)O)nc(C)n1
InChIInChI=1S/C13H21N3O3/c1-4-19-12-8-11(15-10(3)16-12)14-7-5-6-9(2)13(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyGJBRSUYNLUULPW-UHFFFAOYSA-N
XLogP2.10
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-6-ethoxy-2-methylpyrimidin-4-amine
CID 66327506
2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]acetic acid
CID 66332295
2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 66331276
6-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-4,4-dimethylhexanoic acid
CID 66332096
2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]acetamide
CID 66325856
1-N-(6-ethoxy-2-methylpyrimidin-4-yl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 66324853
1-N-(6-methoxy-2-methylpyrimidin-4-yl)pentane-1,4-diamine
CID 106127472
2-[[(6-ethoxy-2-methylpyrimidin-4-yl)amino]methyl]-2-ethylbutanoic acid
CID 115430115
6-ethoxy-2-methyl-N-(2-phenylethyl)pyrimidin-4-amine
CID 66326268
1-[2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 66332703
2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-N-ethyl-N-methylacetamide
CID 114133921
3-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]propane-1,2-diol
CID 66326521

Frequently Asked Questions

What is the IUPAC name of 5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid?
The IUPAC name of 5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid (CID 113440784) is 5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid is CCOc1cc(NCCCC(C)C(=O)O)nc(C)n1.
What is the InChIKey of 5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid?
The InChIKey is GJBRSUYNLUULPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-19-12-8-11(15-10(3)16-12)14-7-5-6-9(2)13(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)(H,14,15,16).
What are the key properties of 5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid?
5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid has a molecular weight of 267.33 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 113440784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).