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

C26H33N3O3 — CID 123677459

IUPAC1-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one
SMILESC=C(CC)C(=CC=C(C)OC)C1CC1COc1nc(C)ncc1-c1ccc(=O)n(CC)c1
InChIInChI=1S/C26H33N3O3/c1-7-17(3)22(11-9-18(4)31-6)23-13-21(23)16-32-26-24(14-27-19(5)28-26)20-10-12-25(30)29(8-2)15-20/h9-12,14-15,21,23H,3,7-8,13,16H2,1-2,4-6H3
InChIKeyLDHLCWLHTWZADS-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.09
Rot. Bonds10

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

1-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one (PubChem CID 123677459) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one.

Molecular Properties

Compound Name1-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one
PubChem CID123677459
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name1-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one
SMILESC=C(CC)C(=CC=C(C)OC)C1CC1COc1nc(C)ncc1-c1ccc(=O)n(CC)c1
InChIInChI=1S/C26H33N3O3/c1-7-17(3)22(11-9-18(4)31-6)23-13-21(23)16-32-26-24(14-27-19(5)28-26)20-10-12-25(30)29(8-2)15-20/h9-12,14-15,21,23H,3,7-8,13,16H2,1-2,4-6H3
InChIKeyLDHLCWLHTWZADS-UHFFFAOYSA-N
XLogP5.09
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one?
The IUPAC name of 1-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one (CID 123677459) is 1-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one.
What is the SMILES notation for 1-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one?
The canonical SMILES for 1-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one is C=C(CC)C(=CC=C(C)OC)C1CC1COc1nc(C)ncc1-c1ccc(=O)n(CC)c1.
What is the InChIKey of 1-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one?
The InChIKey is LDHLCWLHTWZADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-7-17(3)22(11-9-18(4)31-6)23-13-21(23)16-32-26-24(14-27-19(5)28-26)20-10-12-25(30)29(8-2)15-20/h9-12,14-15,21,23H,3,7-8,13,16H2,1-2,4-6H3.
What are the key properties of 1-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one?
1-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one has a molecular weight of 435.57 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one is sourced from PubChem (CID 123677459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).