4-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one

C26H30F3N3O3 — CID 123471016

IUPAC4-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one
SMILESC=C(CC)C(=CC=C(C)OC)C1CC1COc1nc(C)ncc1-c1cc(=O)n(C)cc1C(F)(F)F
InChIInChI=1S/C26H30F3N3O3/c1-7-15(2)19(9-8-16(3)34-6)20-10-18(20)14-35-25-22(12-30-17(4)31-25)21-11-24(33)32(5)13-23(21)26(27,28)29/h8-9,11-13,18,20H,2,7,10,14H2,1,3-6H3
InChIKeyCADAQIPFUWJTBV-UHFFFAOYSA-N
MW489.54 g/mol
LogP5.63
Rot. Bonds9

About 4-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one

4-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one (PubChem CID 123471016) has the molecular formula C26H30F3N3O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is 4-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name4-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one
PubChem CID123471016
Molecular FormulaC26H30F3N3O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Name4-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one
SMILESC=C(CC)C(=CC=C(C)OC)C1CC1COc1nc(C)ncc1-c1cc(=O)n(C)cc1C(F)(F)F
InChIInChI=1S/C26H30F3N3O3/c1-7-15(2)19(9-8-16(3)34-6)20-10-18(20)14-35-25-22(12-30-17(4)31-25)21-11-24(33)32(5)13-23(21)26(27,28)29/h8-9,11-13,18,20H,2,7,10,14H2,1,3-6H3
InChIKeyCADAQIPFUWJTBV-UHFFFAOYSA-N
XLogP5.63
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 4-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one (CID 123471016) is 4-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 4-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 4-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one is C=C(CC)C(=CC=C(C)OC)C1CC1COc1nc(C)ncc1-c1cc(=O)n(C)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is CADAQIPFUWJTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O3/c1-7-15(2)19(9-8-16(3)34-6)20-10-18(20)14-35-25-22(12-30-17(4)31-25)21-11-24(33)32(5)13-23(21)26(27,28)29/h8-9,11-13,18,20H,2,7,10,14H2,1,3-6H3.
What are the key properties of 4-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one?
4-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 489.54 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 123471016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).