5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine

C17H21BrN2O2 — CID 144632617

IUPAC5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine
SMILESCOC1=C/C=C(/C)[C@@H](C)C(COc2nc(C)ncc2Br)/C=C\1
InChIInChI=1S/C17H21BrN2O2/c1-11-5-7-15(21-4)8-6-14(12(11)2)10-22-17-16(18)9-19-13(3)20-17/h5-9,12,14H,10H2,1-4H3/b8-6-,11-5-,15-7+/t12-,14?/m1/s1
InChIKeyFRJWIMLAXIMRHZ-YPEMCVNYSA-N
MW365.27 g/mol
LogP4.23
Rot. Bonds4

About 5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine

5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine (PubChem CID 144632617) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is 5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine
PubChem CID144632617
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC Name5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine
SMILESCOC1=C/C=C(/C)[C@@H](C)C(COc2nc(C)ncc2Br)/C=C\1
InChIInChI=1S/C17H21BrN2O2/c1-11-5-7-15(21-4)8-6-14(12(11)2)10-22-17-16(18)9-19-13(3)20-17/h5-9,12,14H,10H2,1-4H3/b8-6-,11-5-,15-7+/t12-,14?/m1/s1
InChIKeyFRJWIMLAXIMRHZ-YPEMCVNYSA-N
XLogP4.23
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine?
The IUPAC name of 5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine (CID 144632617) is 5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine.
What is the SMILES notation for 5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine?
The canonical SMILES for 5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine is COC1=C/C=C(/C)[C@@H](C)C(COc2nc(C)ncc2Br)/C=C\1.
What is the InChIKey of 5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine?
The InChIKey is FRJWIMLAXIMRHZ-YPEMCVNYSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c1-11-5-7-15(21-4)8-6-14(12(11)2)10-22-17-16(18)9-19-13(3)20-17/h5-9,12,14H,10H2,1-4H3/b8-6-,11-5-,15-7+/t12-,14?/m1/s1.
What are the key properties of 5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine?
5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine has a molecular weight of 365.27 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine is sourced from PubChem (CID 144632617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).