(4-bromopyrimidin-2-yl)methanetriol

C5H5BrN2O3 — CID 176660754

IUPAC(4-bromopyrimidin-2-yl)methanetriol
SMILESOC(O)(O)c1nccc(Br)n1
InChIInChI=1S/C5H5BrN2O3/c6-3-1-2-7-4(8-3)5(9,10)11/h1-2,9-11H
InChIKeyRHMMGCRLOJUOKW-UHFFFAOYSA-N
MW221.01 g/mol
LogP-0.67
Rot. Bonds1

About (4-bromopyrimidin-2-yl)methanetriol

(4-bromopyrimidin-2-yl)methanetriol (PubChem CID 176660754) has the molecular formula C5H5BrN2O3 and a molecular weight of 221.01 g/mol. Its IUPAC name is (4-bromopyrimidin-2-yl)methanetriol.

Molecular Properties

Compound Name(4-bromopyrimidin-2-yl)methanetriol
PubChem CID176660754
Molecular FormulaC5H5BrN2O3
Molecular Weight221.01 g/mol
Exact Mass219.95
IUPAC Name(4-bromopyrimidin-2-yl)methanetriol
SMILESOC(O)(O)c1nccc(Br)n1
InChIInChI=1S/C5H5BrN2O3/c6-3-1-2-7-4(8-3)5(9,10)11/h1-2,9-11H
InChIKeyRHMMGCRLOJUOKW-UHFFFAOYSA-N
XLogP-0.67
TPSA86.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.01
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromopyrimidin-2-yl)methanetriol?
The IUPAC name of (4-bromopyrimidin-2-yl)methanetriol (CID 176660754) is (4-bromopyrimidin-2-yl)methanetriol.
What is the SMILES notation for (4-bromopyrimidin-2-yl)methanetriol?
The canonical SMILES for (4-bromopyrimidin-2-yl)methanetriol is OC(O)(O)c1nccc(Br)n1.
What is the InChIKey of (4-bromopyrimidin-2-yl)methanetriol?
The InChIKey is RHMMGCRLOJUOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2O3/c6-3-1-2-7-4(8-3)5(9,10)11/h1-2,9-11H.
What are the key properties of (4-bromopyrimidin-2-yl)methanetriol?
(4-bromopyrimidin-2-yl)methanetriol has a molecular weight of 221.01 g/mol, XLogP of -0.67, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromopyrimidin-2-yl)methanetriol is sourced from PubChem (CID 176660754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).