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

C22H35BrN2O2 — CID 144632616

IUPAC5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine;ethane;propane
SMILESCC.CCC.COC1=C/C=C(/C)[C@@H](C)C(COc2nc(C)ncc2Br)/C=C\1
InChIInChI=1S/C17H21BrN2O2.C3H8.C2H6/c1-11-5-7-15(21-4)8-6-14(12(11)2)10-22-17-16(18)9-19-13(3)20-17;1-3-2;1-2/h5-9,12,14H,10H2,1-4H3;3H2,1-2H3;1-2H3/b8-6-,11-5-,15-7+;;/t12-,14?;;/m1../s1
InChIKeyCGNLAFHCSWCMNO-FUQWRRMMSA-N
MW439.44 g/mol
LogP6.67
Rot. Bonds4

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

5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine;ethane;propane (PubChem CID 144632616) has the molecular formula C22H35BrN2O2 and a molecular weight of 439.44 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;ethane;propane.

Molecular Properties

Compound Name5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine;ethane;propane
PubChem CID144632616
Molecular FormulaC22H35BrN2O2
Molecular Weight439.44 g/mol
Exact Mass438.19
IUPAC Name5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine;ethane;propane
SMILESCC.CCC.COC1=C/C=C(/C)[C@@H](C)C(COc2nc(C)ncc2Br)/C=C\1
InChIInChI=1S/C17H21BrN2O2.C3H8.C2H6/c1-11-5-7-15(21-4)8-6-14(12(11)2)10-22-17-16(18)9-19-13(3)20-17;1-3-2;1-2/h5-9,12,14H,10H2,1-4H3;3H2,1-2H3;1-2H3/b8-6-,11-5-,15-7+;;/t12-,14?;;/m1../s1
InChIKeyCGNLAFHCSWCMNO-FUQWRRMMSA-N
XLogP6.67
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.44
LogP ≤ 56.67
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;ethane;propane?
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;ethane;propane (CID 144632616) is 5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine;ethane;propane.
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;ethane;propane?
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;ethane;propane is CC.CCC.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;ethane;propane?
The InChIKey is CGNLAFHCSWCMNO-FUQWRRMMSA-N. The full InChI is InChI=1S/C17H21BrN2O2.C3H8.C2H6/c1-11-5-7-15(21-4)8-6-14(12(11)2)10-22-17-16(18)9-19-13(3)20-17;1-3-2;1-2/h5-9,12,14H,10H2,1-4H3;3H2,1-2H3;1-2H3/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;ethane;propane?
5-bromo-4-[[(2Z,4E,6E,8S)-4-methoxy-7,8-dimethylcycloocta-2,4,6-trien-1-yl]methoxy]-2-methylpyrimidine;ethane;propane has a molecular weight of 439.44 g/mol, XLogP of 6.67, 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;ethane;propane is sourced from PubChem (CID 144632616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).