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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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).