1-[(2E,3E,5Z)-2-ethylidene-4,5,6-trifluorohexa-3,5-dienyl]-5-fluoro-2-methylpyrimidin-4-one

C13H12F4N2O — CID 145173612

IUPAC1-[(2E,3E,5Z)-2-ethylidene-4,5,6-trifluorohexa-3,5-dienyl]-5-fluoro-2-methylpyrimidin-4-one
SMILESC/C=C(\C=C(F)/C(F)=C/F)Cn1cc(F)c(=O)nc1C
InChIInChI=1S/C13H12F4N2O/c1-3-9(4-10(15)11(16)5-14)6-19-7-12(17)13(20)18-8(19)2/h3-5,7H,6H2,1-2H3/b9-3+,10-4+,11-5-
InChIKeyMQAPRUVGINAGCW-CCNMPZDESA-N
MW288.24 g/mol
LogP3.27
Rot. Bonds4

About 1-[(2E,3E,5Z)-2-ethylidene-4,5,6-trifluorohexa-3,5-dienyl]-5-fluoro-2-methylpyrimidin-4-one

1-[(2E,3E,5Z)-2-ethylidene-4,5,6-trifluorohexa-3,5-dienyl]-5-fluoro-2-methylpyrimidin-4-one (PubChem CID 145173612) has the molecular formula C13H12F4N2O and a molecular weight of 288.24 g/mol. Its IUPAC name is 1-[(2E,3E,5Z)-2-ethylidene-4,5,6-trifluorohexa-3,5-dienyl]-5-fluoro-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name1-[(2E,3E,5Z)-2-ethylidene-4,5,6-trifluorohexa-3,5-dienyl]-5-fluoro-2-methylpyrimidin-4-one
PubChem CID145173612
Molecular FormulaC13H12F4N2O
Molecular Weight288.24 g/mol
Exact Mass288.09
IUPAC Name1-[(2E,3E,5Z)-2-ethylidene-4,5,6-trifluorohexa-3,5-dienyl]-5-fluoro-2-methylpyrimidin-4-one
SMILESC/C=C(\C=C(F)/C(F)=C/F)Cn1cc(F)c(=O)nc1C
InChIInChI=1S/C13H12F4N2O/c1-3-9(4-10(15)11(16)5-14)6-19-7-12(17)13(20)18-8(19)2/h3-5,7H,6H2,1-2H3/b9-3+,10-4+,11-5-
InChIKeyMQAPRUVGINAGCW-CCNMPZDESA-N
XLogP3.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(3,6-Difluorocyclohepta-1,3,4,6-tetraen-1-yl)methyl]-5-fluoro-2-methylpyrimidin-4-one
CID 145173758
5-fluoro-2-methyl-1-[[(4R)-4-methylcyclohexa-1,5-dien-1-yl]methyl]pyrimidin-4-one
CID 145174096
8-methyl-5H-pyrido[1,2-a][1,3]diazepin-2-one
CID 139231820

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,3E,5Z)-2-ethylidene-4,5,6-trifluorohexa-3,5-dienyl]-5-fluoro-2-methylpyrimidin-4-one?
The IUPAC name of 1-[(2E,3E,5Z)-2-ethylidene-4,5,6-trifluorohexa-3,5-dienyl]-5-fluoro-2-methylpyrimidin-4-one (CID 145173612) is 1-[(2E,3E,5Z)-2-ethylidene-4,5,6-trifluorohexa-3,5-dienyl]-5-fluoro-2-methylpyrimidin-4-one.
What is the SMILES notation for 1-[(2E,3E,5Z)-2-ethylidene-4,5,6-trifluorohexa-3,5-dienyl]-5-fluoro-2-methylpyrimidin-4-one?
The canonical SMILES for 1-[(2E,3E,5Z)-2-ethylidene-4,5,6-trifluorohexa-3,5-dienyl]-5-fluoro-2-methylpyrimidin-4-one is C/C=C(\C=C(F)/C(F)=C/F)Cn1cc(F)c(=O)nc1C.
What is the InChIKey of 1-[(2E,3E,5Z)-2-ethylidene-4,5,6-trifluorohexa-3,5-dienyl]-5-fluoro-2-methylpyrimidin-4-one?
The InChIKey is MQAPRUVGINAGCW-CCNMPZDESA-N. The full InChI is InChI=1S/C13H12F4N2O/c1-3-9(4-10(15)11(16)5-14)6-19-7-12(17)13(20)18-8(19)2/h3-5,7H,6H2,1-2H3/b9-3+,10-4+,11-5-.
What are the key properties of 1-[(2E,3E,5Z)-2-ethylidene-4,5,6-trifluorohexa-3,5-dienyl]-5-fluoro-2-methylpyrimidin-4-one?
1-[(2E,3E,5Z)-2-ethylidene-4,5,6-trifluorohexa-3,5-dienyl]-5-fluoro-2-methylpyrimidin-4-one has a molecular weight of 288.24 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,3E,5Z)-2-ethylidene-4,5,6-trifluorohexa-3,5-dienyl]-5-fluoro-2-methylpyrimidin-4-one is sourced from PubChem (CID 145173612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).