4-[(E)-3-bromoprop-1-enyl]-2-methylpyrimidine

C8H9BrN2 — CID 115530171

IUPAC4-[(E)-3-bromoprop-1-enyl]-2-methylpyrimidine
SMILESCc1nccc(/C=C/CBr)n1
InChIInChI=1S/C8H9BrN2/c1-7-10-6-4-8(11-7)3-2-5-9/h2-4,6H,5H2,1H3/b3-2+
InChIKeyKGGXMLBTQVLFHK-NSCUHMNNSA-N
MW213.08 g/mol
LogP2.19
Rot. Bonds2

About 4-[(E)-3-bromoprop-1-enyl]-2-methylpyrimidine

4-[(E)-3-bromoprop-1-enyl]-2-methylpyrimidine (PubChem CID 115530171) has the molecular formula C8H9BrN2 and a molecular weight of 213.08 g/mol. Its IUPAC name is 4-[(E)-3-bromoprop-1-enyl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-[(E)-3-bromoprop-1-enyl]-2-methylpyrimidine
PubChem CID115530171
Molecular FormulaC8H9BrN2
Molecular Weight213.08 g/mol
Exact Mass211.99
IUPAC Name4-[(E)-3-bromoprop-1-enyl]-2-methylpyrimidine
SMILESCc1nccc(/C=C/CBr)n1
InChIInChI=1S/C8H9BrN2/c1-7-10-6-4-8(11-7)3-2-5-9/h2-4,6H,5H2,1H3/b3-2+
InChIKeyKGGXMLBTQVLFHK-NSCUHMNNSA-N
XLogP2.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.08
LogP ≤ 52.19
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

2-(3-bromoprop-1-enyl)-6-methylpyridine
CID 169475003
2-methyl-4-[(E)-2-phenylethenyl]pyrimidine
CID 13302355
2-methyl-4-[(E)-2-propylsulfanylethenyl]pyrimidine
CID 129256640
4-[(E)-but-1-enyl]-2-ethylpyrimidine
CID 59117217
5-(3-bromoprop-1-enyl)-2-methylpyrimidine
CID 169474962
4-(4-bromobut-1-enyl)pyrimidin-2-amine
CID 170496985
4-(3-bromoprop-1-enyl)-2-methyl-1,3-thiazole
CID 79322364
(NE)-N-[(2-methylpyrimidin-4-yl)methylidene]hydroxylamine;hydrochloride
CID 172906715
5-bromo-2-(3-bromoprop-1-enyl)pyridine
CID 169476449
6-(3-bromoprop-1-enyl)-2-chloropyridin-3-amine
CID 169475126
6-(3-bromoprop-1-enyl)-4-methylpyridin-2-amine
CID 169475152
6-(3-bromoprop-1-enyl)pyridin-3-amine
CID 169474974

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-bromoprop-1-enyl]-2-methylpyrimidine?
The IUPAC name of 4-[(E)-3-bromoprop-1-enyl]-2-methylpyrimidine (CID 115530171) is 4-[(E)-3-bromoprop-1-enyl]-2-methylpyrimidine.
What is the SMILES notation for 4-[(E)-3-bromoprop-1-enyl]-2-methylpyrimidine?
The canonical SMILES for 4-[(E)-3-bromoprop-1-enyl]-2-methylpyrimidine is Cc1nccc(/C=C/CBr)n1.
What is the InChIKey of 4-[(E)-3-bromoprop-1-enyl]-2-methylpyrimidine?
The InChIKey is KGGXMLBTQVLFHK-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H9BrN2/c1-7-10-6-4-8(11-7)3-2-5-9/h2-4,6H,5H2,1H3/b3-2+.
What are the key properties of 4-[(E)-3-bromoprop-1-enyl]-2-methylpyrimidine?
4-[(E)-3-bromoprop-1-enyl]-2-methylpyrimidine has a molecular weight of 213.08 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-bromoprop-1-enyl]-2-methylpyrimidine is sourced from PubChem (CID 115530171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).