2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-6-phenylpyrimidine

C18H18N2 — CID 137386271

IUPAC2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-6-phenylpyrimidine
SMILESC=C/C=C\C=C(/C)c1nc(C)cc(-c2ccccc2)n1
InChIInChI=1S/C18H18N2/c1-4-5-7-10-14(2)18-19-15(3)13-17(20-18)16-11-8-6-9-12-16/h4-13H,1H2,2-3H3/b7-5-,14-10+
InChIKeyJCAHQFPEPNQZQX-JGYYRVNPSA-N
MW262.36 g/mol
LogP4.60
Rot. Bonds4

About 2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-6-phenylpyrimidine

2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-6-phenylpyrimidine (PubChem CID 137386271) has the molecular formula C18H18N2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-6-phenylpyrimidine.

Molecular Properties

Compound Name2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-6-phenylpyrimidine
PubChem CID137386271
Molecular FormulaC18H18N2
Molecular Weight262.36 g/mol
Exact Mass262.15
IUPAC Name2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-6-phenylpyrimidine
SMILESC=C/C=C\C=C(/C)c1nc(C)cc(-c2ccccc2)n1
InChIInChI=1S/C18H18N2/c1-4-5-7-10-14(2)18-19-15(3)13-17(20-18)16-11-8-6-9-12-16/h4-13H,1H2,2-3H3/b7-5-,14-10+
InChIKeyJCAHQFPEPNQZQX-JGYYRVNPSA-N
XLogP4.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 54.60
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 2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-6-phenylpyrimidine?
The IUPAC name of 2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-6-phenylpyrimidine (CID 137386271) is 2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-6-phenylpyrimidine.
What is the SMILES notation for 2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-6-phenylpyrimidine?
The canonical SMILES for 2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-6-phenylpyrimidine is C=C/C=C\C=C(/C)c1nc(C)cc(-c2ccccc2)n1.
What is the InChIKey of 2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-6-phenylpyrimidine?
The InChIKey is JCAHQFPEPNQZQX-JGYYRVNPSA-N. The full InChI is InChI=1S/C18H18N2/c1-4-5-7-10-14(2)18-19-15(3)13-17(20-18)16-11-8-6-9-12-16/h4-13H,1H2,2-3H3/b7-5-,14-10+.
What are the key properties of 2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-6-phenylpyrimidine?
2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-6-phenylpyrimidine has a molecular weight of 262.36 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-6-phenylpyrimidine is sourced from PubChem (CID 137386271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).