5-bromo-2-methyl-4-[[2-(13-methyl-11-bicyclo[6.5.0]trideca-1(13),8,10-trienyl)cyclopropyl]methoxy]pyrimidine

C23H29BrN2O — CID 123562128

IUPAC5-bromo-2-methyl-4-[[2-(13-methyl-11-bicyclo[6.5.0]trideca-1(13),8,10-trienyl)cyclopropyl]methoxy]pyrimidine
SMILESCC1=C2CCCCCCC2=CC=C(C2CC2COc2nc(C)ncc2Br)C1
InChIInChI=1S/C23H29BrN2O/c1-15-11-18(10-9-17-7-5-3-4-6-8-20(15)17)21-12-19(21)14-27-23-22(24)13-25-16(2)26-23/h9-10,13,19,21H,3-8,11-12,14H2,1-2H3
InChIKeyGTTRECQJWWGTCJ-UHFFFAOYSA-N
MW429.40 g/mol
LogP6.49
Rot. Bonds4

About 5-bromo-2-methyl-4-[[2-(13-methyl-11-bicyclo[6.5.0]trideca-1(13),8,10-trienyl)cyclopropyl]methoxy]pyrimidine

5-bromo-2-methyl-4-[[2-(13-methyl-11-bicyclo[6.5.0]trideca-1(13),8,10-trienyl)cyclopropyl]methoxy]pyrimidine (PubChem CID 123562128) has the molecular formula C23H29BrN2O and a molecular weight of 429.40 g/mol. Its IUPAC name is 5-bromo-2-methyl-4-[[2-(13-methyl-11-bicyclo[6.5.0]trideca-1(13),8,10-trienyl)cyclopropyl]methoxy]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-methyl-4-[[2-(13-methyl-11-bicyclo[6.5.0]trideca-1(13),8,10-trienyl)cyclopropyl]methoxy]pyrimidine
PubChem CID123562128
Molecular FormulaC23H29BrN2O
Molecular Weight429.40 g/mol
Exact Mass428.15
IUPAC Name5-bromo-2-methyl-4-[[2-(13-methyl-11-bicyclo[6.5.0]trideca-1(13),8,10-trienyl)cyclopropyl]methoxy]pyrimidine
SMILESCC1=C2CCCCCCC2=CC=C(C2CC2COc2nc(C)ncc2Br)C1
InChIInChI=1S/C23H29BrN2O/c1-15-11-18(10-9-17-7-5-3-4-6-8-20(15)17)21-12-19(21)14-27-23-22(24)13-25-16(2)26-23/h9-10,13,19,21H,3-8,11-12,14H2,1-2H3
InChIKeyGTTRECQJWWGTCJ-UHFFFAOYSA-N
XLogP6.49
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-4-[[2-(13-methyl-11-bicyclo[6.5.0]trideca-1(13),8,10-trienyl)cyclopropyl]methoxy]pyrimidine?
The IUPAC name of 5-bromo-2-methyl-4-[[2-(13-methyl-11-bicyclo[6.5.0]trideca-1(13),8,10-trienyl)cyclopropyl]methoxy]pyrimidine (CID 123562128) is 5-bromo-2-methyl-4-[[2-(13-methyl-11-bicyclo[6.5.0]trideca-1(13),8,10-trienyl)cyclopropyl]methoxy]pyrimidine.
What is the SMILES notation for 5-bromo-2-methyl-4-[[2-(13-methyl-11-bicyclo[6.5.0]trideca-1(13),8,10-trienyl)cyclopropyl]methoxy]pyrimidine?
The canonical SMILES for 5-bromo-2-methyl-4-[[2-(13-methyl-11-bicyclo[6.5.0]trideca-1(13),8,10-trienyl)cyclopropyl]methoxy]pyrimidine is CC1=C2CCCCCCC2=CC=C(C2CC2COc2nc(C)ncc2Br)C1.
What is the InChIKey of 5-bromo-2-methyl-4-[[2-(13-methyl-11-bicyclo[6.5.0]trideca-1(13),8,10-trienyl)cyclopropyl]methoxy]pyrimidine?
The InChIKey is GTTRECQJWWGTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O/c1-15-11-18(10-9-17-7-5-3-4-6-8-20(15)17)21-12-19(21)14-27-23-22(24)13-25-16(2)26-23/h9-10,13,19,21H,3-8,11-12,14H2,1-2H3.
What are the key properties of 5-bromo-2-methyl-4-[[2-(13-methyl-11-bicyclo[6.5.0]trideca-1(13),8,10-trienyl)cyclopropyl]methoxy]pyrimidine?
5-bromo-2-methyl-4-[[2-(13-methyl-11-bicyclo[6.5.0]trideca-1(13),8,10-trienyl)cyclopropyl]methoxy]pyrimidine has a molecular weight of 429.40 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-4-[[2-(13-methyl-11-bicyclo[6.5.0]trideca-1(13),8,10-trienyl)cyclopropyl]methoxy]pyrimidine is sourced from PubChem (CID 123562128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).