3-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-1-methyl-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyrimidine-2,4-dione

C21H22ClF3N2O2 — CID 130182837

IUPAC3-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-1-methyl-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyrimidine-2,4-dione
SMILESC=C(/C=C\C(Cl)=C/C)Cn1c(=O)cc(C(/C=C\C(=C)C(F)(F)F)=C/C)n(C)c1=O
InChIInChI=1S/C21H22ClF3N2O2/c1-6-16(10-9-15(4)21(23,24)25)18-12-19(28)27(20(29)26(18)5)13-14(3)8-11-17(22)7-2/h6-12H,3-4,13H2,1-2,5H3/b10-9-,11-8-,16-6+,17-7+
InChIKeyAJUGCHWVGDAYLM-NSPQFNKQSA-N
MW426.87 g/mol
LogP4.88
Rot. Bonds7

About 3-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-1-methyl-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyrimidine-2,4-dione

3-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-1-methyl-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyrimidine-2,4-dione (PubChem CID 130182837) has the molecular formula C21H22ClF3N2O2 and a molecular weight of 426.87 g/mol. Its IUPAC name is 3-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-1-methyl-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-1-methyl-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyrimidine-2,4-dione
PubChem CID130182837
Molecular FormulaC21H22ClF3N2O2
Molecular Weight426.87 g/mol
Exact Mass426.13
IUPAC Name3-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-1-methyl-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyrimidine-2,4-dione
SMILESC=C(/C=C\C(Cl)=C/C)Cn1c(=O)cc(C(/C=C\C(=C)C(F)(F)F)=C/C)n(C)c1=O
InChIInChI=1S/C21H22ClF3N2O2/c1-6-16(10-9-15(4)21(23,24)25)18-12-19(28)27(20(29)26(18)5)13-14(3)8-11-17(22)7-2/h6-12H,3-4,13H2,1-2,5H3/b10-9-,11-8-,16-6+,17-7+
InChIKeyAJUGCHWVGDAYLM-NSPQFNKQSA-N
XLogP4.88
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.87
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-1-methyl-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-1-methyl-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyrimidine-2,4-dione (CID 130182837) is 3-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-1-methyl-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-1-methyl-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-1-methyl-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyrimidine-2,4-dione is C=C(/C=C\C(Cl)=C/C)Cn1c(=O)cc(C(/C=C\C(=C)C(F)(F)F)=C/C)n(C)c1=O.
What is the InChIKey of 3-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-1-methyl-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyrimidine-2,4-dione?
The InChIKey is AJUGCHWVGDAYLM-NSPQFNKQSA-N. The full InChI is InChI=1S/C21H22ClF3N2O2/c1-6-16(10-9-15(4)21(23,24)25)18-12-19(28)27(20(29)26(18)5)13-14(3)8-11-17(22)7-2/h6-12H,3-4,13H2,1-2,5H3/b10-9-,11-8-,16-6+,17-7+.
What are the key properties of 3-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-1-methyl-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyrimidine-2,4-dione?
3-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-1-methyl-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyrimidine-2,4-dione has a molecular weight of 426.87 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-1-methyl-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 130182837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).