5-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dihydropyrimidine

C10H12N2 — CID 144876038

IUPAC5-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dihydropyrimidine
SMILESC=C/C=C(\C=C)C1=CNCN=C1
InChIInChI=1S/C10H12N2/c1-3-5-9(4-2)10-6-11-8-12-7-10/h3-7,11H,1-2,8H2/b9-5+
InChIKeyIBMJGWSZMGVTNY-WEVVVXLNSA-N
MW160.22 g/mol
LogP1.80
Rot. Bonds3

About 5-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dihydropyrimidine

5-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dihydropyrimidine (PubChem CID 144876038) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 5-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dihydropyrimidine.

Molecular Properties

Compound Name5-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dihydropyrimidine
PubChem CID144876038
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name5-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dihydropyrimidine
SMILESC=C/C=C(\C=C)C1=CNCN=C1
InChIInChI=1S/C10H12N2/c1-3-5-9(4-2)10-6-11-8-12-7-10/h3-7,11H,1-2,8H2/b9-5+
InChIKeyIBMJGWSZMGVTNY-WEVVVXLNSA-N
XLogP1.80
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
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)-hexa-1,3,5-trien-3-yl]-1,2-dihydropyrimidine?
The IUPAC name of 5-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dihydropyrimidine (CID 144876038) is 5-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dihydropyrimidine.
What is the SMILES notation for 5-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dihydropyrimidine?
The canonical SMILES for 5-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dihydropyrimidine is C=C/C=C(\C=C)C1=CNCN=C1.
What is the InChIKey of 5-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dihydropyrimidine?
The InChIKey is IBMJGWSZMGVTNY-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H12N2/c1-3-5-9(4-2)10-6-11-8-12-7-10/h3-7,11H,1-2,8H2/b9-5+.
What are the key properties of 5-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dihydropyrimidine?
5-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dihydropyrimidine has a molecular weight of 160.22 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dihydropyrimidine is sourced from PubChem (CID 144876038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).