4-(furan-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)-5-pyrimidin-4-ylpyrimidin-2-amine

C17H12N6O2 — CID 11667107

IUPAC4-(furan-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)-5-pyrimidin-4-ylpyrimidin-2-amine
SMILES[O-][n+]1cccc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1
InChIInChI=1S/C17H12N6O2/c24-23-7-1-3-12(10-23)21-17-19-9-13(14-5-6-18-11-20-14)16(22-17)15-4-2-8-25-15/h1-11H,(H,19,21,22)
InChIKeyUOPAUGXJSSLKIS-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.57
Rot. Bonds4

About 4-(furan-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)-5-pyrimidin-4-ylpyrimidin-2-amine

4-(furan-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)-5-pyrimidin-4-ylpyrimidin-2-amine (PubChem CID 11667107) has the molecular formula C17H12N6O2 and a molecular weight of 332.32 g/mol. Its IUPAC name is 4-(furan-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)-5-pyrimidin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(furan-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)-5-pyrimidin-4-ylpyrimidin-2-amine
PubChem CID11667107
Molecular FormulaC17H12N6O2
Molecular Weight332.32 g/mol
Exact Mass332.10
IUPAC Name4-(furan-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)-5-pyrimidin-4-ylpyrimidin-2-amine
SMILES[O-][n+]1cccc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1
InChIInChI=1S/C17H12N6O2/c24-23-7-1-3-12(10-23)21-17-19-9-13(14-5-6-18-11-20-14)16(22-17)15-4-2-8-25-15/h1-11H,(H,19,21,22)
InChIKeyUOPAUGXJSSLKIS-UHFFFAOYSA-N
XLogP2.57
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)-5-pyrimidin-4-ylpyrimidin-2-amine?
The IUPAC name of 4-(furan-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)-5-pyrimidin-4-ylpyrimidin-2-amine (CID 11667107) is 4-(furan-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)-5-pyrimidin-4-ylpyrimidin-2-amine.
What is the SMILES notation for 4-(furan-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)-5-pyrimidin-4-ylpyrimidin-2-amine?
The canonical SMILES for 4-(furan-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)-5-pyrimidin-4-ylpyrimidin-2-amine is [O-][n+]1cccc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1.
What is the InChIKey of 4-(furan-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)-5-pyrimidin-4-ylpyrimidin-2-amine?
The InChIKey is UOPAUGXJSSLKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O2/c24-23-7-1-3-12(10-23)21-17-19-9-13(14-5-6-18-11-20-14)16(22-17)15-4-2-8-25-15/h1-11H,(H,19,21,22).
What are the key properties of 4-(furan-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)-5-pyrimidin-4-ylpyrimidin-2-amine?
4-(furan-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)-5-pyrimidin-4-ylpyrimidin-2-amine has a molecular weight of 332.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)-5-pyrimidin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 11667107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).