5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1H-pyrimidin-2-one

C11H12N2O — CID 155044380

IUPAC5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1H-pyrimidin-2-one
SMILESC=C(/C=C\C=C/C)c1cnc(=O)[nH]c1
InChIInChI=1S/C11H12N2O/c1-3-4-5-6-9(2)10-7-12-11(14)13-8-10/h3-8H,2H2,1H3,(H,12,13,14)/b4-3-,6-5-
InChIKeyVCNHWUASTIZQTP-OUPQRBNQSA-N
MW188.23 g/mol
LogP1.92
Rot. Bonds3

About 5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1H-pyrimidin-2-one

5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1H-pyrimidin-2-one (PubChem CID 155044380) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1H-pyrimidin-2-one
PubChem CID155044380
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1H-pyrimidin-2-one
SMILESC=C(/C=C\C=C/C)c1cnc(=O)[nH]c1
InChIInChI=1S/C11H12N2O/c1-3-4-5-6-9(2)10-7-12-11(14)13-8-10/h3-8H,2H2,1H3,(H,12,13,14)/b4-3-,6-5-
InChIKeyVCNHWUASTIZQTP-OUPQRBNQSA-N
XLogP1.92
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.92
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-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1H-pyrimidin-2-one?
The IUPAC name of 5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1H-pyrimidin-2-one (CID 155044380) is 5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1H-pyrimidin-2-one?
The canonical SMILES for 5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1H-pyrimidin-2-one is C=C(/C=C\C=C/C)c1cnc(=O)[nH]c1.
What is the InChIKey of 5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1H-pyrimidin-2-one?
The InChIKey is VCNHWUASTIZQTP-OUPQRBNQSA-N. The full InChI is InChI=1S/C11H12N2O/c1-3-4-5-6-9(2)10-7-12-11(14)13-8-10/h3-8H,2H2,1H3,(H,12,13,14)/b4-3-,6-5-.
What are the key properties of 5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1H-pyrimidin-2-one?
5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1H-pyrimidin-2-one has a molecular weight of 188.23 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1H-pyrimidin-2-one is sourced from PubChem (CID 155044380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).