1-bromo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol

C11H17BrN4O — CID 112561188

IUPAC1-bromo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
SMILESOC(CBr)CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C11H17BrN4O/c12-8-10(17)9-15-4-6-16(7-5-15)11-13-2-1-3-14-11/h1-3,10,17H,4-9H2
InChIKeyGDYVFAWYZNLWLK-UHFFFAOYSA-N
MW301.19 g/mol
LogP0.35
Rot. Bonds4

About 1-bromo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol

1-bromo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol (PubChem CID 112561188) has the molecular formula C11H17BrN4O and a molecular weight of 301.19 g/mol. Its IUPAC name is 1-bromo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
PubChem CID112561188
Molecular FormulaC11H17BrN4O
Molecular Weight301.19 g/mol
Exact Mass300.06
IUPAC Name1-bromo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
SMILESOC(CBr)CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C11H17BrN4O/c12-8-10(17)9-15-4-6-16(7-5-15)11-13-2-1-3-14-11/h1-3,10,17H,4-9H2
InChIKeyGDYVFAWYZNLWLK-UHFFFAOYSA-N
XLogP0.35
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-phenoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 1485766
2-[4-[2-(bromomethyl)pentyl]piperazin-1-yl]pyrimidine
CID 65010832
1-cyclopentyl-3-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-2-ol
CID 154754238
1-(4-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 4041027
1-(4-ethoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 51160406
(2S)-1-(2-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 95390818
1-(4-phenoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 42909864
1-cyclohexyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
CID 104752458
1-(4-methylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
CID 82215753
1-(3-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 5150847
1-(3-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol chloride
CID 53347090
1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
CID 21279253

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-bromo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol (CID 112561188) is 1-bromo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-bromo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-bromo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol is OC(CBr)CN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-bromo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol?
The InChIKey is GDYVFAWYZNLWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O/c12-8-10(17)9-15-4-6-16(7-5-15)11-13-2-1-3-14-11/h1-3,10,17H,4-9H2.
What are the key properties of 1-bromo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol?
1-bromo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol has a molecular weight of 301.19 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 112561188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).