[hydroxymethyl-[4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-2-yl]amino]methanol

C12H12N4O5 — CID 6063870

IUPAC[hydroxymethyl-[4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-2-yl]amino]methanol
SMILESO=[N+]([O-])c1ccc(/C=C/c2ccnc(N(CO)CO)n2)o1
InChIInChI=1S/C12H12N4O5/c17-7-15(8-18)12-13-6-5-9(14-12)1-2-10-3-4-11(21-10)16(19)20/h1-6,17-18H,7-8H2/b2-1+
InChIKeyJMXHNVBNSBJLLD-OWOJBTEDSA-N
MW292.25 g/mol
LogP0.85
Rot. Bonds6

About [hydroxymethyl-[4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-2-yl]amino]methanol

[hydroxymethyl-[4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-2-yl]amino]methanol (PubChem CID 6063870) has the molecular formula C12H12N4O5 and a molecular weight of 292.25 g/mol. Its IUPAC name is [hydroxymethyl-[4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-2-yl]amino]methanol.

Molecular Properties

Compound Name[hydroxymethyl-[4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-2-yl]amino]methanol
PubChem CID6063870
Molecular FormulaC12H12N4O5
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Name[hydroxymethyl-[4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-2-yl]amino]methanol
SMILESO=[N+]([O-])c1ccc(/C=C/c2ccnc(N(CO)CO)n2)o1
InChIInChI=1S/C12H12N4O5/c17-7-15(8-18)12-13-6-5-9(14-12)1-2-10-3-4-11(21-10)16(19)20/h1-6,17-18H,7-8H2/b2-1+
InChIKeyJMXHNVBNSBJLLD-OWOJBTEDSA-N
XLogP0.85
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [hydroxymethyl-[4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-2-yl]amino]methanol?
The IUPAC name of [hydroxymethyl-[4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-2-yl]amino]methanol (CID 6063870) is [hydroxymethyl-[4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-2-yl]amino]methanol.
What is the SMILES notation for [hydroxymethyl-[4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-2-yl]amino]methanol?
The canonical SMILES for [hydroxymethyl-[4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-2-yl]amino]methanol is O=[N+]([O-])c1ccc(/C=C/c2ccnc(N(CO)CO)n2)o1.
What is the InChIKey of [hydroxymethyl-[4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-2-yl]amino]methanol?
The InChIKey is JMXHNVBNSBJLLD-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H12N4O5/c17-7-15(8-18)12-13-6-5-9(14-12)1-2-10-3-4-11(21-10)16(19)20/h1-6,17-18H,7-8H2/b2-1+.
What are the key properties of [hydroxymethyl-[4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-2-yl]amino]methanol?
[hydroxymethyl-[4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-2-yl]amino]methanol has a molecular weight of 292.25 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxymethyl-[4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-2-yl]amino]methanol is sourced from PubChem (CID 6063870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).