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

C10H15N3O3 — CID 15700751

IUPAC4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]butanoic acid
SMILESCOc1cc(NCCCC(=O)O)nc(C)n1
InChIInChI=1S/C10H15N3O3/c1-7-12-8(6-9(13-7)16-2)11-5-3-4-10(14)15/h6H,3-5H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyWKUJWNUNNGWTSQ-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.07
Rot. Bonds6

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

4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]butanoic acid (PubChem CID 15700751) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]butanoic acid
PubChem CID15700751
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]butanoic acid
SMILESCOc1cc(NCCCC(=O)O)nc(C)n1
InChIInChI=1S/C10H15N3O3/c1-7-12-8(6-9(13-7)16-2)11-5-3-4-10(14)15/h6H,3-5H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyWKUJWNUNNGWTSQ-UHFFFAOYSA-N
XLogP1.07
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.07
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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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]butanoic acid (CID 15700751) is 4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]butanoic acid is COc1cc(NCCCC(=O)O)nc(C)n1.
What is the InChIKey of 4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]butanoic acid?
The InChIKey is WKUJWNUNNGWTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-7-12-8(6-9(13-7)16-2)11-5-3-4-10(14)15/h6H,3-5H2,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]butanoic acid?
4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]butanoic acid has a molecular weight of 225.25 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 15700751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).