5-(3-bromo-3-phenylpropyl)pyrimidine

C13H13BrN2 — CID 64507442

IUPAC5-(3-bromo-3-phenylpropyl)pyrimidine
SMILESBrC(CCc1cncnc1)c1ccccc1
InChIInChI=1S/C13H13BrN2/c14-13(12-4-2-1-3-5-12)7-6-11-8-15-10-16-9-11/h1-5,8-10,13H,6-7H2
InChIKeyFDZBWSLRGNLWEV-UHFFFAOYSA-N
MW277.17 g/mol
LogP3.55
Rot. Bonds4

About 5-(3-bromo-3-phenylpropyl)pyrimidine

5-(3-bromo-3-phenylpropyl)pyrimidine (PubChem CID 64507442) has the molecular formula C13H13BrN2 and a molecular weight of 277.17 g/mol. Its IUPAC name is 5-(3-bromo-3-phenylpropyl)pyrimidine.

Molecular Properties

Compound Name5-(3-bromo-3-phenylpropyl)pyrimidine
PubChem CID64507442
Molecular FormulaC13H13BrN2
Molecular Weight277.17 g/mol
Exact Mass276.03
IUPAC Name5-(3-bromo-3-phenylpropyl)pyrimidine
SMILESBrC(CCc1cncnc1)c1ccccc1
InChIInChI=1S/C13H13BrN2/c14-13(12-4-2-1-3-5-12)7-6-11-8-15-10-16-9-11/h1-5,8-10,13H,6-7H2
InChIKeyFDZBWSLRGNLWEV-UHFFFAOYSA-N
XLogP3.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-(3-bromo-3-phenylpropyl)benzene
CID 63471599
1-(3-bromo-3-phenylpropyl)-4-iodobenzene
CID 65476727
1-(3-bromo-3-phenylpropyl)-4-chlorobenzene
CID 63472364
3-(3-bromo-3-phenylpropyl)-4-methylpyridine
CID 66273189
5-(3-bromo-3-phenylpropyl)-1-phenyltriazole
CID 114690630
5-[2-[2,3,4,5,6-pentakis(2-pyrimidin-5-ylethyl)phenyl]ethyl]pyrimidine
CID 19870131
3-(3-bromo-3-phenylpropyl)-1-methylpyrazole
CID 82877004
4-(4-bromo-4-phenylbutyl)-1,2-dichlorobenzene
CID 64506775
(1S)-1-phenyl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 78950279
2-(3-bromo-3-phenylpropyl)-1-methylimidazole
CID 64509692
3-phenyl-N-(pyrimidin-5-ylmethyl)butan-1-amine
CID 55152744
5-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzofuran
CID 104544411

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-3-phenylpropyl)pyrimidine?
The IUPAC name of 5-(3-bromo-3-phenylpropyl)pyrimidine (CID 64507442) is 5-(3-bromo-3-phenylpropyl)pyrimidine.
What is the SMILES notation for 5-(3-bromo-3-phenylpropyl)pyrimidine?
The canonical SMILES for 5-(3-bromo-3-phenylpropyl)pyrimidine is BrC(CCc1cncnc1)c1ccccc1.
What is the InChIKey of 5-(3-bromo-3-phenylpropyl)pyrimidine?
The InChIKey is FDZBWSLRGNLWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2/c14-13(12-4-2-1-3-5-12)7-6-11-8-15-10-16-9-11/h1-5,8-10,13H,6-7H2.
What are the key properties of 5-(3-bromo-3-phenylpropyl)pyrimidine?
5-(3-bromo-3-phenylpropyl)pyrimidine has a molecular weight of 277.17 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-3-phenylpropyl)pyrimidine is sourced from PubChem (CID 64507442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).