5-[(3E,5E)-6-methylocta-3,5,7-trien-4-yl]pyrimidine

C13H16N2 — CID 126763674

IUPAC5-[(3E,5E)-6-methylocta-3,5,7-trien-4-yl]pyrimidine
SMILESC=C/C(C)=C/C(=C\CC)c1cncnc1
InChIInChI=1S/C13H16N2/c1-4-6-12(7-11(3)5-2)13-8-14-10-15-9-13/h5-10H,2,4H2,1,3H3/b11-7+,12-6+
InChIKeyNBFTVQBTLGSAPE-IAVOFVOCSA-N
MW200.28 g/mol
LogP3.40
Rot. Bonds4

About 5-[(3E,5E)-6-methylocta-3,5,7-trien-4-yl]pyrimidine

5-[(3E,5E)-6-methylocta-3,5,7-trien-4-yl]pyrimidine (PubChem CID 126763674) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 5-[(3E,5E)-6-methylocta-3,5,7-trien-4-yl]pyrimidine.

Molecular Properties

Compound Name5-[(3E,5E)-6-methylocta-3,5,7-trien-4-yl]pyrimidine
PubChem CID126763674
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name5-[(3E,5E)-6-methylocta-3,5,7-trien-4-yl]pyrimidine
SMILESC=C/C(C)=C/C(=C\CC)c1cncnc1
InChIInChI=1S/C13H16N2/c1-4-6-12(7-11(3)5-2)13-8-14-10-15-9-13/h5-10H,2,4H2,1,3H3/b11-7+,12-6+
InChIKeyNBFTVQBTLGSAPE-IAVOFVOCSA-N
XLogP3.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.40
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-[(3E,5E)-6-methylocta-3,5,7-trien-4-yl]pyrimidine?
The IUPAC name of 5-[(3E,5E)-6-methylocta-3,5,7-trien-4-yl]pyrimidine (CID 126763674) is 5-[(3E,5E)-6-methylocta-3,5,7-trien-4-yl]pyrimidine.
What is the SMILES notation for 5-[(3E,5E)-6-methylocta-3,5,7-trien-4-yl]pyrimidine?
The canonical SMILES for 5-[(3E,5E)-6-methylocta-3,5,7-trien-4-yl]pyrimidine is C=C/C(C)=C/C(=C\CC)c1cncnc1.
What is the InChIKey of 5-[(3E,5E)-6-methylocta-3,5,7-trien-4-yl]pyrimidine?
The InChIKey is NBFTVQBTLGSAPE-IAVOFVOCSA-N. The full InChI is InChI=1S/C13H16N2/c1-4-6-12(7-11(3)5-2)13-8-14-10-15-9-13/h5-10H,2,4H2,1,3H3/b11-7+,12-6+.
What are the key properties of 5-[(3E,5E)-6-methylocta-3,5,7-trien-4-yl]pyrimidine?
5-[(3E,5E)-6-methylocta-3,5,7-trien-4-yl]pyrimidine has a molecular weight of 200.28 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5E)-6-methylocta-3,5,7-trien-4-yl]pyrimidine is sourced from PubChem (CID 126763674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).