4-[(1E)-1-bromobuta-1,3-dienyl]-1-methyl-2H-pyrimidine

C9H11BrN2 — CID 143981063

IUPAC4-[(1E)-1-bromobuta-1,3-dienyl]-1-methyl-2H-pyrimidine
SMILESC=C/C=C(/Br)C1=NCN(C)C=C1
InChIInChI=1S/C9H11BrN2/c1-3-4-8(10)9-5-6-12(2)7-11-9/h3-6H,1,7H2,2H3/b8-4+
InChIKeyBNRPMYLGFJOPOA-XBXARRHUSA-N
MW227.11 g/mol
LogP2.31
Rot. Bonds2

About 4-[(1E)-1-bromobuta-1,3-dienyl]-1-methyl-2H-pyrimidine

4-[(1E)-1-bromobuta-1,3-dienyl]-1-methyl-2H-pyrimidine (PubChem CID 143981063) has the molecular formula C9H11BrN2 and a molecular weight of 227.11 g/mol. Its IUPAC name is 4-[(1E)-1-bromobuta-1,3-dienyl]-1-methyl-2H-pyrimidine.

Molecular Properties

Compound Name4-[(1E)-1-bromobuta-1,3-dienyl]-1-methyl-2H-pyrimidine
PubChem CID143981063
Molecular FormulaC9H11BrN2
Molecular Weight227.11 g/mol
Exact Mass226.01
IUPAC Name4-[(1E)-1-bromobuta-1,3-dienyl]-1-methyl-2H-pyrimidine
SMILESC=C/C=C(/Br)C1=NCN(C)C=C1
InChIInChI=1S/C9H11BrN2/c1-3-4-8(10)9-5-6-12(2)7-11-9/h3-6H,1,7H2,2H3/b8-4+
InChIKeyBNRPMYLGFJOPOA-XBXARRHUSA-N
XLogP2.31
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.11
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-methyl-2H-quinazoline
CID 141185520
(2Z)-2-(1-bromo-3-methylpent-2-enylidene)-1,4-dimethylpyrimidine
CID 176942070

Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-1-bromobuta-1,3-dienyl]-1-methyl-2H-pyrimidine?
The IUPAC name of 4-[(1E)-1-bromobuta-1,3-dienyl]-1-methyl-2H-pyrimidine (CID 143981063) is 4-[(1E)-1-bromobuta-1,3-dienyl]-1-methyl-2H-pyrimidine.
What is the SMILES notation for 4-[(1E)-1-bromobuta-1,3-dienyl]-1-methyl-2H-pyrimidine?
The canonical SMILES for 4-[(1E)-1-bromobuta-1,3-dienyl]-1-methyl-2H-pyrimidine is C=C/C=C(/Br)C1=NCN(C)C=C1.
What is the InChIKey of 4-[(1E)-1-bromobuta-1,3-dienyl]-1-methyl-2H-pyrimidine?
The InChIKey is BNRPMYLGFJOPOA-XBXARRHUSA-N. The full InChI is InChI=1S/C9H11BrN2/c1-3-4-8(10)9-5-6-12(2)7-11-9/h3-6H,1,7H2,2H3/b8-4+.
What are the key properties of 4-[(1E)-1-bromobuta-1,3-dienyl]-1-methyl-2H-pyrimidine?
4-[(1E)-1-bromobuta-1,3-dienyl]-1-methyl-2H-pyrimidine has a molecular weight of 227.11 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-1-bromobuta-1,3-dienyl]-1-methyl-2H-pyrimidine is sourced from PubChem (CID 143981063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).