5-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-phenylpyrimidine

C17H15BrN2 — CID 130452753

IUPAC5-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-phenylpyrimidine
SMILESC=C/C(=C\C=C/C)c1ncc(Br)c(-c2ccccc2)n1
InChIInChI=1S/C17H15BrN2/c1-3-5-9-13(4-2)17-19-12-15(18)16(20-17)14-10-7-6-8-11-14/h3-12H,2H2,1H3/b5-3-,13-9+
InChIKeyPAZBOTAOJBSBJV-HZPINNGZSA-N
MW327.23 g/mol
LogP5.05
Rot. Bonds4

About 5-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-phenylpyrimidine

5-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-phenylpyrimidine (PubChem CID 130452753) has the molecular formula C17H15BrN2 and a molecular weight of 327.23 g/mol. Its IUPAC name is 5-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-phenylpyrimidine.

Molecular Properties

Compound Name5-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-phenylpyrimidine
PubChem CID130452753
Molecular FormulaC17H15BrN2
Molecular Weight327.23 g/mol
Exact Mass326.04
IUPAC Name5-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-phenylpyrimidine
SMILESC=C/C(=C\C=C/C)c1ncc(Br)c(-c2ccccc2)n1
InChIInChI=1S/C17H15BrN2/c1-3-5-9-13(4-2)17-19-12-15(18)16(20-17)14-10-7-6-8-11-14/h3-12H,2H2,1H3/b5-3-,13-9+
InChIKeyPAZBOTAOJBSBJV-HZPINNGZSA-N
XLogP5.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.23
LogP ≤ 55.05
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

4-Phenylpyrimidine
CID 18923
4-[(E)-2-phenylethenyl]pyrimidin-2-amine
CID 46911068
2-Amino-4-phenylpyrimidine
CID 598777
4-Bromo-2,6-diphenylpyrimidine
CID 817533
5-Methyl-4-phenylpyrimidin-2-amine
CID 317238
4-(4-Phenylphenyl)pyrimidine
CID 817541
2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 25070582
2-(4-Methylpiperazin-1-yl)-4-phenylpyrimidine
CID 10332554
2,5-Diphenylpyrimidine
CID 755305
2-Benzyl-4-methylpyrimidine
CID 915660
2-Amino-4-phenylpyrimidine-5-carbonitrile
CID 723688
4,5-Dibromo-2,6-diphenylpyrimidine
CID 1023869

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-phenylpyrimidine?
The IUPAC name of 5-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-phenylpyrimidine (CID 130452753) is 5-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-phenylpyrimidine.
What is the SMILES notation for 5-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-phenylpyrimidine?
The canonical SMILES for 5-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-phenylpyrimidine is C=C/C(=C\C=C/C)c1ncc(Br)c(-c2ccccc2)n1.
What is the InChIKey of 5-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-phenylpyrimidine?
The InChIKey is PAZBOTAOJBSBJV-HZPINNGZSA-N. The full InChI is InChI=1S/C17H15BrN2/c1-3-5-9-13(4-2)17-19-12-15(18)16(20-17)14-10-7-6-8-11-14/h3-12H,2H2,1H3/b5-3-,13-9+.
What are the key properties of 5-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-phenylpyrimidine?
5-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-phenylpyrimidine has a molecular weight of 327.23 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-phenylpyrimidine is sourced from PubChem (CID 130452753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).