ethyl 4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine-5-carboxylate

C22H30N2O4 — CID 123913429

IUPACethyl 4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine-5-carboxylate
SMILESC=C(CC)C(=CC=C(C)OC)C1CC1COc1nc(C)ncc1C(=O)OCC
InChIInChI=1S/C22H30N2O4/c1-7-14(3)18(10-9-15(4)26-6)19-11-17(19)13-28-21-20(22(25)27-8-2)12-23-16(5)24-21/h9-10,12,17,19H,3,7-8,11,13H2,1-2,4-6H3
InChIKeyJUGRLBBIXPLVTG-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.42
Rot. Bonds10

About ethyl 4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine-5-carboxylate

ethyl 4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine-5-carboxylate (PubChem CID 123913429) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is ethyl 4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine-5-carboxylate
PubChem CID123913429
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Nameethyl 4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine-5-carboxylate
SMILESC=C(CC)C(=CC=C(C)OC)C1CC1COc1nc(C)ncc1C(=O)OCC
InChIInChI=1S/C22H30N2O4/c1-7-14(3)18(10-9-15(4)26-6)19-11-17(19)13-28-21-20(22(25)27-8-2)12-23-16(5)24-21/h9-10,12,17,19H,3,7-8,11,13H2,1-2,4-6H3
InChIKeyJUGRLBBIXPLVTG-UHFFFAOYSA-N
XLogP4.42
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.42
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'}

Analyze ethyl 4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-cyclopropyl-2-methylpyrimidine-5-carboxylate
CID 22831806
1-(4-ethoxy-2-methylpyrimidin-5-yl)ethanone
CID 83875345
ethyl 2-methyl-4-phenylpyrimidine-5-carboxylate
CID 14639215
ethyl 6-chloro-4-[(3-formylcyclobutyl)amino]pyridine-3-carboxylate
CID 90134379
ethyl 2-methyl-4-[(1,2,2,3,3,4,4,5,5-nonamethylcyclopentyl)amino]pyrimidine-5-carboxylate
CID 118685052
(E)-3-(dimethylamino)-2-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]prop-2-enoic acid
CID 118468049
ethyl 1,3-oxazole-2-carboxylate
CID 18465927
ethyl 2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 102972606
cis-(1R,3S)-3-[(5-ethoxycarbonyl-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 106322147
ethyl 2-chloro-4-[(3-hydroxycyclobutyl)amino]pyrimidine-5-carboxylate
CID 156572666
methyl 4-(4-aminopiperidin-1-yl)-2-methylpyrimidine-5-carboxylate
CID 114214138
ethyl 2-(cyclopropylamino)-4-ethylpyrimidine-5-carboxylate
CID 102972850

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine-5-carboxylate (CID 123913429) is ethyl 4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine-5-carboxylate is C=C(CC)C(=CC=C(C)OC)C1CC1COc1nc(C)ncc1C(=O)OCC.
What is the InChIKey of ethyl 4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine-5-carboxylate?
The InChIKey is JUGRLBBIXPLVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-7-14(3)18(10-9-15(4)26-6)19-11-17(19)13-28-21-20(22(25)27-8-2)12-23-16(5)24-21/h9-10,12,17,19H,3,7-8,11,13H2,1-2,4-6H3.
What are the key properties of ethyl 4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine-5-carboxylate?
ethyl 4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine-5-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 123913429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).