5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-phenylpyrimidine

C16H16N2 — CID 139472537

IUPAC5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-phenylpyrimidine
SMILESC/C=C\C=C(/C)c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C16H16N2/c1-3-4-8-13(2)15-11-17-16(18-12-15)14-9-6-5-7-10-14/h3-12H,1-2H3/b4-3-,13-8+
InChIKeyRNXLCKKRXLHBES-RHWWGGFXSA-N
MW236.32 g/mol
LogP4.12
Rot. Bonds3

About 5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-phenylpyrimidine

5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-phenylpyrimidine (PubChem CID 139472537) has the molecular formula C16H16N2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-phenylpyrimidine.

Molecular Properties

Compound Name5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-phenylpyrimidine
PubChem CID139472537
Molecular FormulaC16H16N2
Molecular Weight236.32 g/mol
Exact Mass236.13
IUPAC Name5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-phenylpyrimidine
SMILESC/C=C\C=C(/C)c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C16H16N2/c1-3-4-8-13(2)15-11-17-16(18-12-15)14-9-6-5-7-10-14/h3-12H,1-2H3/b4-3-,13-8+
InChIKeyRNXLCKKRXLHBES-RHWWGGFXSA-N
XLogP4.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 54.12
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 5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-phenylpyrimidine?
The IUPAC name of 5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-phenylpyrimidine (CID 139472537) is 5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-phenylpyrimidine.
What is the SMILES notation for 5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-phenylpyrimidine?
The canonical SMILES for 5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-phenylpyrimidine is C/C=C\C=C(/C)c1cnc(-c2ccccc2)nc1.
What is the InChIKey of 5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-phenylpyrimidine?
The InChIKey is RNXLCKKRXLHBES-RHWWGGFXSA-N. The full InChI is InChI=1S/C16H16N2/c1-3-4-8-13(2)15-11-17-16(18-12-15)14-9-6-5-7-10-14/h3-12H,1-2H3/b4-3-,13-8+.
What are the key properties of 5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-phenylpyrimidine?
5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-phenylpyrimidine has a molecular weight of 236.32 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-phenylpyrimidine is sourced from PubChem (CID 139472537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).