5-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]oxy-1H-pyrimidin-2-one

C12H14N2O2 — CID 143416927

IUPAC5-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]oxy-1H-pyrimidin-2-one
SMILESC=C(/C=C(C)\C=C/C)Oc1cnc(=O)[nH]c1
InChIInChI=1S/C12H14N2O2/c1-4-5-9(2)6-10(3)16-11-7-13-12(15)14-8-11/h4-8H,3H2,1-2H3,(H,13,14,15)/b5-4-,9-6-
InChIKeyGSFVJZJBUGHRHW-WXOLFVLTSA-N
MW218.26 g/mol
LogP2.18
Rot. Bonds4

About 5-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]oxy-1H-pyrimidin-2-one

5-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]oxy-1H-pyrimidin-2-one (PubChem CID 143416927) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 5-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]oxy-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]oxy-1H-pyrimidin-2-one
PubChem CID143416927
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name5-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]oxy-1H-pyrimidin-2-one
SMILESC=C(/C=C(C)\C=C/C)Oc1cnc(=O)[nH]c1
InChIInChI=1S/C12H14N2O2/c1-4-5-9(2)6-10(3)16-11-7-13-12(15)14-8-11/h4-8H,3H2,1-2H3,(H,13,14,15)/b5-4-,9-6-
InChIKeyGSFVJZJBUGHRHW-WXOLFVLTSA-N
XLogP2.18
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]oxy-1H-pyrimidin-2-one with MolForge

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Related Compounds

5-(4-hydroxyphenoxy)-1H-pyrimidin-2-one
CID 59428055
5-(2-oxopropoxy)-1H-pyrimidin-2-one
CID 117230703
5-(aminomethoxy)-1H-pyrimidin-2-one
CID 117231127
4-[(2-oxo-1H-pyrimidin-5-yl)oxy]benzoic acid
CID 115038673
5-(4-fluorophenoxy)-1H-pyrimidin-2-one
CID 12661833
2-[(2-oxo-1H-pyrimidin-5-yl)oxy]acetic acid
CID 117229845
4-penta-1,3-dien-2-yl-1H-pyrazole
CID 123880158
5-ethenyl-1H-pyrimidin-2-one
CID 45080150
4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole
CID 123744662
3-methylhexa-2,4-dienoyl chloride
CID 71402233
(2E,4E)-3-methylhexa-2,4-dienoyl chloride
CID 58952072
5-(hydroxymethyl)-1H-pyrimidin-2-one
CID 45080272

Frequently Asked Questions

What is the IUPAC name of 5-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]oxy-1H-pyrimidin-2-one?
The IUPAC name of 5-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]oxy-1H-pyrimidin-2-one (CID 143416927) is 5-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]oxy-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]oxy-1H-pyrimidin-2-one?
The canonical SMILES for 5-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]oxy-1H-pyrimidin-2-one is C=C(/C=C(C)\C=C/C)Oc1cnc(=O)[nH]c1.
What is the InChIKey of 5-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]oxy-1H-pyrimidin-2-one?
The InChIKey is GSFVJZJBUGHRHW-WXOLFVLTSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-4-5-9(2)6-10(3)16-11-7-13-12(15)14-8-11/h4-8H,3H2,1-2H3,(H,13,14,15)/b5-4-,9-6-.
What are the key properties of 5-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]oxy-1H-pyrimidin-2-one?
5-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]oxy-1H-pyrimidin-2-one has a molecular weight of 218.26 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]oxy-1H-pyrimidin-2-one is sourced from PubChem (CID 143416927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).