5-[(1E,3E)-4-bromocycloocta-1,3,5-trien-1-yl]-4-chloro-6-methylpyrimidine;ethane

C15H18BrClN2 — CID 145396332

IUPAC5-[(1E,3E)-4-bromocycloocta-1,3,5-trien-1-yl]-4-chloro-6-methylpyrimidine;ethane
SMILESCC.Cc1ncnc(Cl)c1/C1=C/C=C(/Br)C=CCC1
InChIInChI=1S/C13H12BrClN2.C2H6/c1-9-12(13(15)17-8-16-9)10-4-2-3-5-11(14)7-6-10;1-2/h3,5-8H,2,4H2,1H3;1-2H3/b5-3?,10-6+,11-7+;
InChIKeyXDRATPMSGNUMRD-KZISNJCQSA-N
MW341.68 g/mol
LogP5.48
Rot. Bonds1

About 5-[(1E,3E)-4-bromocycloocta-1,3,5-trien-1-yl]-4-chloro-6-methylpyrimidine;ethane

5-[(1E,3E)-4-bromocycloocta-1,3,5-trien-1-yl]-4-chloro-6-methylpyrimidine;ethane (PubChem CID 145396332) has the molecular formula C15H18BrClN2 and a molecular weight of 341.68 g/mol. Its IUPAC name is 5-[(1E,3E)-4-bromocycloocta-1,3,5-trien-1-yl]-4-chloro-6-methylpyrimidine;ethane.

Molecular Properties

Compound Name5-[(1E,3E)-4-bromocycloocta-1,3,5-trien-1-yl]-4-chloro-6-methylpyrimidine;ethane
PubChem CID145396332
Molecular FormulaC15H18BrClN2
Molecular Weight341.68 g/mol
Exact Mass340.03
IUPAC Name5-[(1E,3E)-4-bromocycloocta-1,3,5-trien-1-yl]-4-chloro-6-methylpyrimidine;ethane
SMILESCC.Cc1ncnc(Cl)c1/C1=C/C=C(/Br)C=CCC1
InChIInChI=1S/C13H12BrClN2.C2H6/c1-9-12(13(15)17-8-16-9)10-4-2-3-5-11(14)7-6-10;1-2/h3,5-8H,2,4H2,1H3;1-2H3/b5-3?,10-6+,11-7+;
InChIKeyXDRATPMSGNUMRD-KZISNJCQSA-N
XLogP5.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.68
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Chloro-6-methyl-5-phenylpyrimidine
CID 117869466
(E)-4-chloro-6-styrylpyrimidine
CID 117985640
4-Chloro-5-(4-fluorobenzyl)-6-methylpyrimidine
CID 86647840
4-Chloro-5-(3-fluorobenzyl)-6-methylpyrimidine
CID 87167371
4-Chloro-5-[(3,4-difluorophenyl)methyl]-6-methylpyrimidine
CID 87167392
4-Chloro-5-(2-fluorobenzyl)-6-methylpyrimidine
CID 87167432
4-Chloro-5-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidine
CID 87167603
4-chloro-5-fluoro-7-methyl-7H-cyclopenta[d]pyrimidine
CID 88890007
4-Chloro-6-(3-fluoro-5-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)pyrimidine
CID 175746418
5-[(E)-1-fluoroprop-1-enyl]-4-methyl-6-propylpyrimidine
CID 145259504
4-chloro-5-[(Z)-1-(2-fluorophenyl)prop-1-enyl]-6-methylpyrimidine
CID 168186463
5-Bromo-4-chloro-6-phenylpyrimidine
CID 13861012

Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E)-4-bromocycloocta-1,3,5-trien-1-yl]-4-chloro-6-methylpyrimidine;ethane?
The IUPAC name of 5-[(1E,3E)-4-bromocycloocta-1,3,5-trien-1-yl]-4-chloro-6-methylpyrimidine;ethane (CID 145396332) is 5-[(1E,3E)-4-bromocycloocta-1,3,5-trien-1-yl]-4-chloro-6-methylpyrimidine;ethane.
What is the SMILES notation for 5-[(1E,3E)-4-bromocycloocta-1,3,5-trien-1-yl]-4-chloro-6-methylpyrimidine;ethane?
The canonical SMILES for 5-[(1E,3E)-4-bromocycloocta-1,3,5-trien-1-yl]-4-chloro-6-methylpyrimidine;ethane is CC.Cc1ncnc(Cl)c1/C1=C/C=C(/Br)C=CCC1.
What is the InChIKey of 5-[(1E,3E)-4-bromocycloocta-1,3,5-trien-1-yl]-4-chloro-6-methylpyrimidine;ethane?
The InChIKey is XDRATPMSGNUMRD-KZISNJCQSA-N. The full InChI is InChI=1S/C13H12BrClN2.C2H6/c1-9-12(13(15)17-8-16-9)10-4-2-3-5-11(14)7-6-10;1-2/h3,5-8H,2,4H2,1H3;1-2H3/b5-3?,10-6+,11-7+;.
What are the key properties of 5-[(1E,3E)-4-bromocycloocta-1,3,5-trien-1-yl]-4-chloro-6-methylpyrimidine;ethane?
5-[(1E,3E)-4-bromocycloocta-1,3,5-trien-1-yl]-4-chloro-6-methylpyrimidine;ethane has a molecular weight of 341.68 g/mol, XLogP of 5.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E)-4-bromocycloocta-1,3,5-trien-1-yl]-4-chloro-6-methylpyrimidine;ethane is sourced from PubChem (CID 145396332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).