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

C19H25BrN2O2 — CID 123455165

IUPAC5-bromo-4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine
SMILESC=C(CC)C(=CC=C(C)OC)C1CC1COc1nc(C)ncc1Br
InChIInChI=1S/C19H25BrN2O2/c1-6-12(2)16(8-7-13(3)23-5)17-9-15(17)11-24-19-18(20)10-21-14(4)22-19/h7-8,10,15,17H,2,6,9,11H2,1,3-5H3
InChIKeyLXPIGBNRQNIFQV-UHFFFAOYSA-N
MW393.33 g/mol
LogP5.01
Rot. Bonds8

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

5-bromo-4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine (PubChem CID 123455165) has the molecular formula C19H25BrN2O2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 5-bromo-4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine
PubChem CID123455165
Molecular FormulaC19H25BrN2O2
Molecular Weight393.33 g/mol
Exact Mass392.11
IUPAC Name5-bromo-4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine
SMILESC=C(CC)C(=CC=C(C)OC)C1CC1COc1nc(C)ncc1Br
InChIInChI=1S/C19H25BrN2O2/c1-6-12(2)16(8-7-13(3)23-5)17-9-15(17)11-24-19-18(20)10-21-14(4)22-19/h7-8,10,15,17H,2,6,9,11H2,1,3-5H3
InChIKeyLXPIGBNRQNIFQV-UHFFFAOYSA-N
XLogP5.01
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.33
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-ethyl-1-methyl-2H-pyridin-5-yl)-2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidine
CID 123192858
5-Bromo-2-methyl-4-[[2-(13-methyl-11-bicyclo[6.5.0]trideca-1(13),8,10-trienyl)cyclopropyl]methoxy]pyrimidine
CID 123562128
5-[4-[[2-(7-Methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyrazin-2-one
CID 123586807
5-Bromo-4-[[2-(4-methoxy-6,7-dimethylcyclohepta-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidine
CID 123878013
Ethyl 4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine-5-carboxylate
CID 123913429
4-[[2-(1-Cyclooctylidene-4-methylidenehex-2-en-3-yl)cyclopropyl]methoxy]-5-ethyl-2-methylpyrimidine
CID 124014947
5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine;ethane;propane
CID 144632616
4-[4-[[2-(4,5-Dimethylcyclohexa-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
CID 144632648
5-Bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidine
CID 66318471
5-Bromo-4-[(6-methylcyclohex-3-en-1-yl)methoxy]pyrimidin-2-amine
CID 80868300
4-[[(4Z,6Z)-3,8-dimethylcyclonona-4,6-dien-1-yl]methoxy]pyrimidine
CID 144369087
5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine
CID 144632617

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine?
The IUPAC name of 5-bromo-4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine (CID 123455165) is 5-bromo-4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine.
What is the SMILES notation for 5-bromo-4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine?
The canonical SMILES for 5-bromo-4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine is C=C(CC)C(=CC=C(C)OC)C1CC1COc1nc(C)ncc1Br.
What is the InChIKey of 5-bromo-4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine?
The InChIKey is LXPIGBNRQNIFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O2/c1-6-12(2)16(8-7-13(3)23-5)17-9-15(17)11-24-19-18(20)10-21-14(4)22-19/h7-8,10,15,17H,2,6,9,11H2,1,3-5H3.
What are the key properties of 5-bromo-4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine?
5-bromo-4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine has a molecular weight of 393.33 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidine is sourced from PubChem (CID 123455165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).