4-bromo-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine

C16H15BrN2 — CID 144990040

IUPAC4-bromo-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine
SMILESC/C=C\C(=C/C)c1nc(Br)cc(-c2ccccc2)n1
InChIInChI=1S/C16H15BrN2/c1-3-8-12(4-2)16-18-14(11-15(17)19-16)13-9-6-5-7-10-13/h3-11H,1-2H3/b8-3-,12-4+
InChIKeyJKASPNBJCVNFPV-KNZHWYAJSA-N
MW315.21 g/mol
LogP4.89
Rot. Bonds3

About 4-bromo-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine

4-bromo-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine (PubChem CID 144990040) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 4-bromo-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine.

Molecular Properties

Compound Name4-bromo-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine
PubChem CID144990040
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC Name4-bromo-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine
SMILESC/C=C\C(=C/C)c1nc(Br)cc(-c2ccccc2)n1
InChIInChI=1S/C16H15BrN2/c1-3-8-12(4-2)16-18-14(11-15(17)19-16)13-9-6-5-7-10-13/h3-11H,1-2H3/b8-3-,12-4+
InChIKeyJKASPNBJCVNFPV-KNZHWYAJSA-N
XLogP4.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.89
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

[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]-N-oxoboronamidic acid
CID 144781895
2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane
CID 145257402
4-[9,9-difluoro-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]fluoren-3-yl]-2,6-diphenylpyrimidine
CID 135247117
4-bromo-2,6-diphenylpyrimidine;ethane
CID 142370256
ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methylsulfanyl-6-phenylpyridine
CID 145144742
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-6-phenyl-1,3,5-triazine
CID 144875855
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-(6-methylnaphthalen-2-yl)-6-phenyl-1,3,5-triazine
CID 143444775
6-[2-[4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-7-phenylindolo[2,3-c]quinoline
CID 146480662
4-bromo-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 122657844
2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-6-phenyl-1,3,5-triazine
CID 135197445
4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-phenyl-6-[4-[1-phenyl-1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]ethyl]phenyl]pyrimidine
CID 130392520
ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;propane;prop-1-ene
CID 145452849

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine?
The IUPAC name of 4-bromo-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine (CID 144990040) is 4-bromo-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine.
What is the SMILES notation for 4-bromo-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine?
The canonical SMILES for 4-bromo-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine is C/C=C\C(=C/C)c1nc(Br)cc(-c2ccccc2)n1.
What is the InChIKey of 4-bromo-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine?
The InChIKey is JKASPNBJCVNFPV-KNZHWYAJSA-N. The full InChI is InChI=1S/C16H15BrN2/c1-3-8-12(4-2)16-18-14(11-15(17)19-16)13-9-6-5-7-10-13/h3-11H,1-2H3/b8-3-,12-4+.
What are the key properties of 4-bromo-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine?
4-bromo-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine has a molecular weight of 315.21 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine is sourced from PubChem (CID 144990040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).