5-bromo-4-[[2-(4-methoxy-6,7-dimethylcyclohepta-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidine

C19H25BrN2O2 — CID 123878013

IUPAC5-bromo-4-[[2-(4-methoxy-6,7-dimethylcyclohepta-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidine
SMILESCOC1=CC=C(C2CC2COc2nc(C)ncc2Br)C(C)C(C)C1
InChIInChI=1S/C19H25BrN2O2/c1-11-7-15(23-4)5-6-16(12(11)2)17-8-14(17)10-24-19-18(20)9-21-13(3)22-19/h5-6,9,11-12,14,17H,7-8,10H2,1-4H3
InChIKeyHEQMOSBZKLVMTQ-UHFFFAOYSA-N
MW393.33 g/mol
LogP4.70
Rot. Bonds5

About 5-bromo-4-[[2-(4-methoxy-6,7-dimethylcyclohepta-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidine

5-bromo-4-[[2-(4-methoxy-6,7-dimethylcyclohepta-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidine (PubChem CID 123878013) has the molecular formula C19H25BrN2O2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 5-bromo-4-[[2-(4-methoxy-6,7-dimethylcyclohepta-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-[[2-(4-methoxy-6,7-dimethylcyclohepta-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidine
PubChem CID123878013
Molecular FormulaC19H25BrN2O2
Molecular Weight393.33 g/mol
Exact Mass392.11
IUPAC Name5-bromo-4-[[2-(4-methoxy-6,7-dimethylcyclohepta-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidine
SMILESCOC1=CC=C(C2CC2COc2nc(C)ncc2Br)C(C)C(C)C1
InChIInChI=1S/C19H25BrN2O2/c1-11-7-15(23-4)5-6-16(12(11)2)17-8-14(17)10-24-19-18(20)9-21-13(3)22-19/h5-6,9,11-12,14,17H,7-8,10H2,1-4H3
InChIKeyHEQMOSBZKLVMTQ-UHFFFAOYSA-N
XLogP4.70
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[2-(4-methoxy-6,7-dimethylcyclohepta-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidine?
The IUPAC name of 5-bromo-4-[[2-(4-methoxy-6,7-dimethylcyclohepta-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidine (CID 123878013) is 5-bromo-4-[[2-(4-methoxy-6,7-dimethylcyclohepta-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidine.
What is the SMILES notation for 5-bromo-4-[[2-(4-methoxy-6,7-dimethylcyclohepta-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidine?
The canonical SMILES for 5-bromo-4-[[2-(4-methoxy-6,7-dimethylcyclohepta-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidine is COC1=CC=C(C2CC2COc2nc(C)ncc2Br)C(C)C(C)C1.
What is the InChIKey of 5-bromo-4-[[2-(4-methoxy-6,7-dimethylcyclohepta-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidine?
The InChIKey is HEQMOSBZKLVMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O2/c1-11-7-15(23-4)5-6-16(12(11)2)17-8-14(17)10-24-19-18(20)9-21-13(3)22-19/h5-6,9,11-12,14,17H,7-8,10H2,1-4H3.
What are the key properties of 5-bromo-4-[[2-(4-methoxy-6,7-dimethylcyclohepta-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidine?
5-bromo-4-[[2-(4-methoxy-6,7-dimethylcyclohepta-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidine has a molecular weight of 393.33 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[2-(4-methoxy-6,7-dimethylcyclohepta-1,3-dien-1-yl)cyclopropyl]methoxy]-2-methylpyrimidine is sourced from PubChem (CID 123878013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).