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

C12H13N3O3 — CID 126848508

IUPAC4-[[6-(furan-3-yl)pyrimidin-4-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1cc(-c2ccoc2)ncn1
InChIInChI=1S/C12H13N3O3/c16-12(17)2-1-4-13-11-6-10(14-8-15-11)9-3-5-18-7-9/h3,5-8H,1-2,4H2,(H,16,17)(H,13,14,15)
InChIKeyYIZIQOFKLAVNKE-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.01
Rot. Bonds6

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

4-[[6-(furan-3-yl)pyrimidin-4-yl]amino]butanoic acid (PubChem CID 126848508) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-[[6-(furan-3-yl)pyrimidin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[6-(furan-3-yl)pyrimidin-4-yl]amino]butanoic acid
PubChem CID126848508
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name4-[[6-(furan-3-yl)pyrimidin-4-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1cc(-c2ccoc2)ncn1
InChIInChI=1S/C12H13N3O3/c16-12(17)2-1-4-13-11-6-10(14-8-15-11)9-3-5-18-7-9/h3,5-8H,1-2,4H2,(H,16,17)(H,13,14,15)
InChIKeyYIZIQOFKLAVNKE-UHFFFAOYSA-N
XLogP2.01
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.01
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-(3-bromopropyl)-6-(furan-3-yl)pyrimidin-4-amine
CID 126848528
6-(furan-3-yl)-N-prop-2-ynylpyrimidin-4-amine
CID 126848548
3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid
CID 82484902
4-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]butanoic acid
CID 118770776
7-[(6-ethoxypyrimidin-4-yl)amino]heptanoic acid
CID 66318771
6-[(4-methyl-2-pyridinyl)amino]hexanoic acid
CID 18518012
7-[(6-propan-2-yloxypyrimidin-4-yl)amino]heptanoic acid
CID 66333424
7-[(4-cyano-2-pyridinyl)amino]heptanoic acid
CID 24701051
6-(furan-3-yl)-N-piperidin-3-ylpyrimidin-4-amine
CID 126848519
4-[(5-chloro-2-pyridinyl)amino]butanoic acid
CID 24698899
N-(3-methoxypropyl)-6-phenylpyrimidin-4-amine
CID 2073637
N-[3-[[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]amino]propyl]acetamide
CID 160567030

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(furan-3-yl)pyrimidin-4-yl]amino]butanoic acid?
The IUPAC name of 4-[[6-(furan-3-yl)pyrimidin-4-yl]amino]butanoic acid (CID 126848508) is 4-[[6-(furan-3-yl)pyrimidin-4-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[6-(furan-3-yl)pyrimidin-4-yl]amino]butanoic acid?
The canonical SMILES for 4-[[6-(furan-3-yl)pyrimidin-4-yl]amino]butanoic acid is O=C(O)CCCNc1cc(-c2ccoc2)ncn1.
What is the InChIKey of 4-[[6-(furan-3-yl)pyrimidin-4-yl]amino]butanoic acid?
The InChIKey is YIZIQOFKLAVNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-12(17)2-1-4-13-11-6-10(14-8-15-11)9-3-5-18-7-9/h3,5-8H,1-2,4H2,(H,16,17)(H,13,14,15).
What are the key properties of 4-[[6-(furan-3-yl)pyrimidin-4-yl]amino]butanoic acid?
4-[[6-(furan-3-yl)pyrimidin-4-yl]amino]butanoic acid has a molecular weight of 247.25 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(furan-3-yl)pyrimidin-4-yl]amino]butanoic acid is sourced from PubChem (CID 126848508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).