3-bromo-1-(2-imidazol-1-ylpyrimidin-5-yl)propane-1,2-diol

C10H11BrN4O2 — CID 171860732

IUPAC3-bromo-1-(2-imidazol-1-ylpyrimidin-5-yl)propane-1,2-diol
SMILESOC(CBr)C(O)c1cnc(-n2ccnc2)nc1
InChIInChI=1S/C10H11BrN4O2/c11-3-8(16)9(17)7-4-13-10(14-5-7)15-2-1-12-6-15/h1-2,4-6,8-9,16-17H,3H2
InChIKeyUBJKYFXZIHXJCV-UHFFFAOYSA-N
MW299.13 g/mol
LogP0.45
Rot. Bonds4

About 3-bromo-1-(2-imidazol-1-ylpyrimidin-5-yl)propane-1,2-diol

3-bromo-1-(2-imidazol-1-ylpyrimidin-5-yl)propane-1,2-diol (PubChem CID 171860732) has the molecular formula C10H11BrN4O2 and a molecular weight of 299.13 g/mol. Its IUPAC name is 3-bromo-1-(2-imidazol-1-ylpyrimidin-5-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(2-imidazol-1-ylpyrimidin-5-yl)propane-1,2-diol
PubChem CID171860732
Molecular FormulaC10H11BrN4O2
Molecular Weight299.13 g/mol
Exact Mass298.01
IUPAC Name3-bromo-1-(2-imidazol-1-ylpyrimidin-5-yl)propane-1,2-diol
SMILESOC(CBr)C(O)c1cnc(-n2ccnc2)nc1
InChIInChI=1S/C10H11BrN4O2/c11-3-8(16)9(17)7-4-13-10(14-5-7)15-2-1-12-6-15/h1-2,4-6,8-9,16-17H,3H2
InChIKeyUBJKYFXZIHXJCV-UHFFFAOYSA-N
XLogP0.45
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-bromo-1-(2-imidazol-1-ylpyrimidin-5-yl)propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propanoate
CID 171866849
benzyl N-[2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propyl]carbamate
CID 171856672
(2-imidazol-1-yl-4-methylpyrimidin-5-yl)methanol
CID 83185080
5-(3-bromo-1,2-dihydroxypropyl)-1H-pyrimidin-2-one
CID 171861038
2-imidazol-1-ylpyrimidine-4,5-diamine
CID 10080896
N-(2-imidazol-1-ylpyrimidin-5-yl)cyclohexanecarboxamide
CID 121112570
(2-imidazol-1-ylpyrimidin-5-yl)-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171948779
2-(4-imidazol-1-ylphenyl)propan-1-ol
CID 117290878
3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol
CID 171861047
3-imidazol-1-yl-1,2,4,5-tetrazine
CID 86097321
2-(4-chlorophenoxy)-N-(2-imidazol-1-ylpyrimidin-5-yl)acetamide
CID 121112604
3-bromo-1-(3-methyl-4-pyridinyl)propane-1,2-diol
CID 171859479

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-imidazol-1-ylpyrimidin-5-yl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(2-imidazol-1-ylpyrimidin-5-yl)propane-1,2-diol (CID 171860732) is 3-bromo-1-(2-imidazol-1-ylpyrimidin-5-yl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(2-imidazol-1-ylpyrimidin-5-yl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(2-imidazol-1-ylpyrimidin-5-yl)propane-1,2-diol is OC(CBr)C(O)c1cnc(-n2ccnc2)nc1.
What is the InChIKey of 3-bromo-1-(2-imidazol-1-ylpyrimidin-5-yl)propane-1,2-diol?
The InChIKey is UBJKYFXZIHXJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O2/c11-3-8(16)9(17)7-4-13-10(14-5-7)15-2-1-12-6-15/h1-2,4-6,8-9,16-17H,3H2.
What are the key properties of 3-bromo-1-(2-imidazol-1-ylpyrimidin-5-yl)propane-1,2-diol?
3-bromo-1-(2-imidazol-1-ylpyrimidin-5-yl)propane-1,2-diol has a molecular weight of 299.13 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-imidazol-1-ylpyrimidin-5-yl)propane-1,2-diol is sourced from PubChem (CID 171860732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).