2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-heptylpyrimidine

C24H33BrN2O — CID 173349706

IUPAC2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-heptylpyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(OCC3CCCCC3)c(Br)c2)nc1
InChIInChI=1S/C24H33BrN2O/c1-2-3-4-5-7-12-20-16-26-24(27-17-20)21-13-14-23(22(25)15-21)28-18-19-10-8-6-9-11-19/h13-17,19H,2-12,18H2,1H3
InChIKeyXPTPIBZGBLURJE-UHFFFAOYSA-N
MW445.45 g/mol
LogP7.38
Rot. Bonds10

About 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-heptylpyrimidine

2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-heptylpyrimidine (PubChem CID 173349706) has the molecular formula C24H33BrN2O and a molecular weight of 445.45 g/mol. Its IUPAC name is 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-heptylpyrimidine.

Molecular Properties

Compound Name2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-heptylpyrimidine
PubChem CID173349706
Molecular FormulaC24H33BrN2O
Molecular Weight445.45 g/mol
Exact Mass444.18
IUPAC Name2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-heptylpyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(OCC3CCCCC3)c(Br)c2)nc1
InChIInChI=1S/C24H33BrN2O/c1-2-3-4-5-7-12-20-16-26-24(27-17-20)21-13-14-23(22(25)15-21)28-18-19-10-8-6-9-11-19/h13-17,19H,2-12,18H2,1H3
InChIKeyXPTPIBZGBLURJE-UHFFFAOYSA-N
XLogP7.38
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.45
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine
CID 173349617
2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-methylpyrimidine
CID 173349884
2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine
CID 19083611
2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]-5-nonylpyrimidine
CID 19839923
[4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 54073584
2-[4-(cyclohexylmethoxy)phenyl]-5-octoxypyrimidine
CID 70305796
2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
CID 21270951
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate
CID 21246931
[4-(5-octylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate
CID 21246999
2-(3-bromophenyl)-5-decylpyrimidine
CID 18934324
5-decyl-2-[6-(4-propylcyclohexyl)-3-pyridinyl]pyrimidine
CID 139626585
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-heptylpyrimidine?
The IUPAC name of 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-heptylpyrimidine (CID 173349706) is 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-heptylpyrimidine.
What is the SMILES notation for 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-heptylpyrimidine?
The canonical SMILES for 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-heptylpyrimidine is CCCCCCCc1cnc(-c2ccc(OCC3CCCCC3)c(Br)c2)nc1.
What is the InChIKey of 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-heptylpyrimidine?
The InChIKey is XPTPIBZGBLURJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BrN2O/c1-2-3-4-5-7-12-20-16-26-24(27-17-20)21-13-14-23(22(25)15-21)28-18-19-10-8-6-9-11-19/h13-17,19H,2-12,18H2,1H3.
What are the key properties of 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-heptylpyrimidine?
2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-heptylpyrimidine has a molecular weight of 445.45 g/mol, XLogP of 7.38, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-heptylpyrimidine is sourced from PubChem (CID 173349706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).