4-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]butanoic acid

C12H17N3O3 — CID 118770776

IUPAC4-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1cc(C2CCOC2)ncn1
InChIInChI=1S/C12H17N3O3/c16-12(17)2-1-4-13-11-6-10(14-8-15-11)9-3-5-18-7-9/h6,8-9H,1-5,7H2,(H,16,17)(H,13,14,15)
InChIKeyGLFSLQDKAXYPIS-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.26
Rot. Bonds6

About 4-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]butanoic acid

4-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]butanoic acid (PubChem CID 118770776) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]butanoic acid
PubChem CID118770776
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1cc(C2CCOC2)ncn1
InChIInChI=1S/C12H17N3O3/c16-12(17)2-1-4-13-11-6-10(14-8-15-11)9-3-5-18-7-9/h6,8-9H,1-5,7H2,(H,16,17)(H,13,14,15)
InChIKeyGLFSLQDKAXYPIS-UHFFFAOYSA-N
XLogP1.26
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.26
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-(oxolan-3-yl)pyrimidin-4-yl]amino]butanoic acid?
The IUPAC name of 4-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]butanoic acid (CID 118770776) is 4-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]butanoic acid?
The canonical SMILES for 4-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]butanoic acid is O=C(O)CCCNc1cc(C2CCOC2)ncn1.
What is the InChIKey of 4-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]butanoic acid?
The InChIKey is GLFSLQDKAXYPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-12(17)2-1-4-13-11-6-10(14-8-15-11)9-3-5-18-7-9/h6,8-9H,1-5,7H2,(H,16,17)(H,13,14,15).
What are the key properties of 4-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]butanoic acid?
4-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]butanoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]butanoic acid is sourced from PubChem (CID 118770776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).