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

C11H17N3O3 — CID 15700752

IUPAC4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]butanoic acid
SMILESCCOc1cc(NCCCC(=O)O)nc(C)n1
InChIInChI=1S/C11H17N3O3/c1-3-17-10-7-9(13-8(2)14-10)12-6-4-5-11(15)16/h7H,3-6H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyDXWDVGGWNDQEHP-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.46
Rot. Bonds7

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

4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]butanoic acid (PubChem CID 15700752) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]butanoic acid
PubChem CID15700752
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]butanoic acid
SMILESCCOc1cc(NCCCC(=O)O)nc(C)n1
InChIInChI=1S/C11H17N3O3/c1-3-17-10-7-9(13-8(2)14-10)12-6-4-5-11(15)16/h7H,3-6H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyDXWDVGGWNDQEHP-UHFFFAOYSA-N
XLogP1.46
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.46
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

CID 658466
CID 658466
CID 698516
CID 698516
CID 2736220
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CID 137998251
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CID 157833607
CID 157833607
CID 80942433
CID 80942433
CID 80942656
CID 80942656
CID 80943785
CID 80943785
CID 80949759
CID 80949759
CID 80950201
CID 80950201
CID 80950270
CID 80950270
CID 82009359
CID 82009359

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]butanoic acid (CID 15700752) is 4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]butanoic acid is CCOc1cc(NCCCC(=O)O)nc(C)n1.
What is the InChIKey of 4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]butanoic acid?
The InChIKey is DXWDVGGWNDQEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-17-10-7-9(13-8(2)14-10)12-6-4-5-11(15)16/h7H,3-6H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]butanoic acid?
4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 15700752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).