3-[(4-methoxypyrimidin-2-yl)amino]butanoic acid

C9H13N3O3 — CID 43378934

IUPAC3-[(4-methoxypyrimidin-2-yl)amino]butanoic acid
SMILESCOc1ccnc(NC(C)CC(=O)O)n1
InChIInChI=1S/C9H13N3O3/c1-6(5-8(13)14)11-9-10-4-3-7(12-9)15-2/h3-4,6H,5H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyFSPVQTVOKUXFCE-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.76
Rot. Bonds5

About 3-[(4-methoxypyrimidin-2-yl)amino]butanoic acid

3-[(4-methoxypyrimidin-2-yl)amino]butanoic acid (PubChem CID 43378934) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-[(4-methoxypyrimidin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(4-methoxypyrimidin-2-yl)amino]butanoic acid
PubChem CID43378934
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3-[(4-methoxypyrimidin-2-yl)amino]butanoic acid
SMILESCOc1ccnc(NC(C)CC(=O)O)n1
InChIInChI=1S/C9H13N3O3/c1-6(5-8(13)14)11-9-10-4-3-7(12-9)15-2/h3-4,6H,5H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyFSPVQTVOKUXFCE-UHFFFAOYSA-N
XLogP0.76
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxypyrimidin-2-yl)amino]butanoic acid?
The IUPAC name of 3-[(4-methoxypyrimidin-2-yl)amino]butanoic acid (CID 43378934) is 3-[(4-methoxypyrimidin-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-[(4-methoxypyrimidin-2-yl)amino]butanoic acid?
The canonical SMILES for 3-[(4-methoxypyrimidin-2-yl)amino]butanoic acid is COc1ccnc(NC(C)CC(=O)O)n1.
What is the InChIKey of 3-[(4-methoxypyrimidin-2-yl)amino]butanoic acid?
The InChIKey is FSPVQTVOKUXFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-6(5-8(13)14)11-9-10-4-3-7(12-9)15-2/h3-4,6H,5H2,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 3-[(4-methoxypyrimidin-2-yl)amino]butanoic acid?
3-[(4-methoxypyrimidin-2-yl)amino]butanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxypyrimidin-2-yl)amino]butanoic acid is sourced from PubChem (CID 43378934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).