1-[(1E)-2-bromobuta-1,3-dienyl]-2-ethenylpyrimidine-4,6-dione

C10H9BrN2O2 — CID 167065196

IUPAC1-[(1E)-2-bromobuta-1,3-dienyl]-2-ethenylpyrimidine-4,6-dione
SMILESC=CC1=NC(=O)CC(=O)N1/C=C(/Br)C=C
InChIInChI=1S/C10H9BrN2O2/c1-3-7(11)6-13-8(4-2)12-9(14)5-10(13)15/h3-4,6H,1-2,5H2/b7-6+
InChIKeyWGMNDFZBONMMLQ-VOTSOKGWSA-N
MW269.10 g/mol
LogP1.75
Rot. Bonds3

About 1-[(1E)-2-bromobuta-1,3-dienyl]-2-ethenylpyrimidine-4,6-dione

1-[(1E)-2-bromobuta-1,3-dienyl]-2-ethenylpyrimidine-4,6-dione (PubChem CID 167065196) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is 1-[(1E)-2-bromobuta-1,3-dienyl]-2-ethenylpyrimidine-4,6-dione.

Molecular Properties

Compound Name1-[(1E)-2-bromobuta-1,3-dienyl]-2-ethenylpyrimidine-4,6-dione
PubChem CID167065196
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Name1-[(1E)-2-bromobuta-1,3-dienyl]-2-ethenylpyrimidine-4,6-dione
SMILESC=CC1=NC(=O)CC(=O)N1/C=C(/Br)C=C
InChIInChI=1S/C10H9BrN2O2/c1-3-7(11)6-13-8(4-2)12-9(14)5-10(13)15/h3-4,6H,1-2,5H2/b7-6+
InChIKeyWGMNDFZBONMMLQ-VOTSOKGWSA-N
XLogP1.75
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

7-Bromo-3,4-dihydro-2h-pyrido[1,2-a]pyrimidin-2-one
CID 281658
7-Bromo-9-fluoro-2H-pyrido[1,2-a]pyrimidine-2,4(3H)-dione
CID 138958349
2,3-Dihydro-7-bromopyrido[1,2-a]pyrimidin-4-one
CID 408685
3,4-Dihydro-7-bromopyrido[1,2-a]pyrimidin-2-one hydrobromide
CID 129791248
8-Bromo-2,3-dihydro-4h-pyrido[1,2-a]pyrimidin-4-one
CID 129892464
9-Bromo-2,3-dihydro-4h-pyrido[1,2-a]pyrimidin-4-one
CID 129892471
3-acetyl-2-[(Z)-2-isocyanatoethenyl]-4,5-dihydropyrimidin-6-one
CID 134857161
N-[C,N-bis(ethenyl)carbonimidoyl]-N-[(1E)-2-bromobuta-1,3-dienyl]acetamide
CID 155091783
7-Bromopyrido[1,2-a]pyrimidine-2,4-dione
CID 155606064
7-Bromo-3-methylpyrido[1,2-a]pyrimidine-2,4-dione
CID 176334731
1-(3-Bromo-2-methylimino-1-pyridinyl)propan-1-one
CID 178709861
7-Bromo-2,3-dihydropyrido[1,2-a]pyrimidin-4-one hydrobromide
CID 24182276

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-2-bromobuta-1,3-dienyl]-2-ethenylpyrimidine-4,6-dione?
The IUPAC name of 1-[(1E)-2-bromobuta-1,3-dienyl]-2-ethenylpyrimidine-4,6-dione (CID 167065196) is 1-[(1E)-2-bromobuta-1,3-dienyl]-2-ethenylpyrimidine-4,6-dione.
What is the SMILES notation for 1-[(1E)-2-bromobuta-1,3-dienyl]-2-ethenylpyrimidine-4,6-dione?
The canonical SMILES for 1-[(1E)-2-bromobuta-1,3-dienyl]-2-ethenylpyrimidine-4,6-dione is C=CC1=NC(=O)CC(=O)N1/C=C(/Br)C=C.
What is the InChIKey of 1-[(1E)-2-bromobuta-1,3-dienyl]-2-ethenylpyrimidine-4,6-dione?
The InChIKey is WGMNDFZBONMMLQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c1-3-7(11)6-13-8(4-2)12-9(14)5-10(13)15/h3-4,6H,1-2,5H2/b7-6+.
What are the key properties of 1-[(1E)-2-bromobuta-1,3-dienyl]-2-ethenylpyrimidine-4,6-dione?
1-[(1E)-2-bromobuta-1,3-dienyl]-2-ethenylpyrimidine-4,6-dione has a molecular weight of 269.10 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-2-bromobuta-1,3-dienyl]-2-ethenylpyrimidine-4,6-dione is sourced from PubChem (CID 167065196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).