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

C26H33N3O2 — CID 123223487

IUPAC1-methyl-5-[2-methyl-4-[[2-methyl-3-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one
SMILESC=C(CC)C(=CC=C(C)C)C1C(C)C1COc1nc(C)ncc1-c1ccc(=O)n(C)c1
InChIInChI=1S/C26H33N3O2/c1-8-17(4)21(11-9-16(2)3)25-18(5)23(25)15-31-26-22(13-27-19(6)28-26)20-10-12-24(30)29(7)14-20/h9-14,18,23,25H,4,8,15H2,1-3,5-7H3
InChIKeyBDYILHSHZLWPMG-UHFFFAOYSA-N
MW419.57 g/mol
LogP5.27
Rot. Bonds8

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

1-methyl-5-[2-methyl-4-[[2-methyl-3-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one (PubChem CID 123223487) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-methyl-5-[2-methyl-4-[[2-methyl-3-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-5-[2-methyl-4-[[2-methyl-3-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one
PubChem CID123223487
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name1-methyl-5-[2-methyl-4-[[2-methyl-3-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one
SMILESC=C(CC)C(=CC=C(C)C)C1C(C)C1COc1nc(C)ncc1-c1ccc(=O)n(C)c1
InChIInChI=1S/C26H33N3O2/c1-8-17(4)21(11-9-16(2)3)25-18(5)23(25)15-31-26-22(13-27-19(6)28-26)20-10-12-24(30)29(7)14-20/h9-14,18,23,25H,4,8,15H2,1-3,5-7H3
InChIKeyBDYILHSHZLWPMG-UHFFFAOYSA-N
XLogP5.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[2-methyl-4-[[2-methyl-3-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one?
The IUPAC name of 1-methyl-5-[2-methyl-4-[[2-methyl-3-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one (CID 123223487) is 1-methyl-5-[2-methyl-4-[[2-methyl-3-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one.
What is the SMILES notation for 1-methyl-5-[2-methyl-4-[[2-methyl-3-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one?
The canonical SMILES for 1-methyl-5-[2-methyl-4-[[2-methyl-3-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one is C=C(CC)C(=CC=C(C)C)C1C(C)C1COc1nc(C)ncc1-c1ccc(=O)n(C)c1.
What is the InChIKey of 1-methyl-5-[2-methyl-4-[[2-methyl-3-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one?
The InChIKey is BDYILHSHZLWPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-8-17(4)21(11-9-16(2)3)25-18(5)23(25)15-31-26-22(13-27-19(6)28-26)20-10-12-24(30)29(7)14-20/h9-14,18,23,25H,4,8,15H2,1-3,5-7H3.
What are the key properties of 1-methyl-5-[2-methyl-4-[[2-methyl-3-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one?
1-methyl-5-[2-methyl-4-[[2-methyl-3-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one has a molecular weight of 419.57 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[2-methyl-4-[[2-methyl-3-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one is sourced from PubChem (CID 123223487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).