2-benzyl-4-[(2-bromo-6-methyl-3-pyridinyl)oxy]pyrimidine

C17H14BrN3O — CID 133476998

IUPAC2-benzyl-4-[(2-bromo-6-methyl-3-pyridinyl)oxy]pyrimidine
SMILESCc1ccc(Oc2ccnc(Cc3ccccc3)n2)c(Br)n1
InChIInChI=1S/C17H14BrN3O/c1-12-7-8-14(17(18)20-12)22-16-9-10-19-15(21-16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyZZMMUZMIDSHOEH-UHFFFAOYSA-N
MW356.22 g/mol
LogP4.33
Rot. Bonds4

About 2-benzyl-4-[(2-bromo-6-methyl-3-pyridinyl)oxy]pyrimidine

2-benzyl-4-[(2-bromo-6-methyl-3-pyridinyl)oxy]pyrimidine (PubChem CID 133476998) has the molecular formula C17H14BrN3O and a molecular weight of 356.22 g/mol. Its IUPAC name is 2-benzyl-4-[(2-bromo-6-methyl-3-pyridinyl)oxy]pyrimidine.

Molecular Properties

Compound Name2-benzyl-4-[(2-bromo-6-methyl-3-pyridinyl)oxy]pyrimidine
PubChem CID133476998
Molecular FormulaC17H14BrN3O
Molecular Weight356.22 g/mol
Exact Mass355.03
IUPAC Name2-benzyl-4-[(2-bromo-6-methyl-3-pyridinyl)oxy]pyrimidine
SMILESCc1ccc(Oc2ccnc(Cc3ccccc3)n2)c(Br)n1
InChIInChI=1S/C17H14BrN3O/c1-12-7-8-14(17(18)20-12)22-16-9-10-19-15(21-16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyZZMMUZMIDSHOEH-UHFFFAOYSA-N
XLogP4.33
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-4-methylpyrimidine;ethane
CID 142020673
2-methyl-5-[2-[(4-phenoxyphenyl)methyl]pyrimidin-4-yl]oxy-1H-indole
CID 157487820
2,4-dibenzylpyrimidine
CID 59375877
2-benzylpyrimidine
CID 13143744
2-benzyl-3-bromo-6-methylpyridine
CID 142178472
4-benzyl-2-bromo-3-methylpyridine
CID 175801806
(2-benzylpyrimidin-4-yl)methanamine
CID 62748253
2-bromo-6-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)oxy]pyridine
CID 133476968
2-[(2-bromo-6-methyl-3-pyridinyl)oxy]-5-chloropyrimidine
CID 133476901
2-bromo-3-methoxy-6-methylpyridine;ethane
CID 144796120
4-[(2-bromo-6-methyl-3-pyridinyl)oxy]-6-methyl-2-pyridin-3-ylpyrimidine
CID 133476896
2-benzyl-4-methyl-1,3,5-triazine
CID 76608302

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(2-bromo-6-methyl-3-pyridinyl)oxy]pyrimidine?
The IUPAC name of 2-benzyl-4-[(2-bromo-6-methyl-3-pyridinyl)oxy]pyrimidine (CID 133476998) is 2-benzyl-4-[(2-bromo-6-methyl-3-pyridinyl)oxy]pyrimidine.
What is the SMILES notation for 2-benzyl-4-[(2-bromo-6-methyl-3-pyridinyl)oxy]pyrimidine?
The canonical SMILES for 2-benzyl-4-[(2-bromo-6-methyl-3-pyridinyl)oxy]pyrimidine is Cc1ccc(Oc2ccnc(Cc3ccccc3)n2)c(Br)n1.
What is the InChIKey of 2-benzyl-4-[(2-bromo-6-methyl-3-pyridinyl)oxy]pyrimidine?
The InChIKey is ZZMMUZMIDSHOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O/c1-12-7-8-14(17(18)20-12)22-16-9-10-19-15(21-16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of 2-benzyl-4-[(2-bromo-6-methyl-3-pyridinyl)oxy]pyrimidine?
2-benzyl-4-[(2-bromo-6-methyl-3-pyridinyl)oxy]pyrimidine has a molecular weight of 356.22 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(2-bromo-6-methyl-3-pyridinyl)oxy]pyrimidine is sourced from PubChem (CID 133476998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).