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

C18H21BrN2O — CID 173349884

IUPAC2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-methylpyrimidine
SMILESCc1cnc(-c2ccc(OCC3CCCCC3)c(Br)c2)nc1
InChIInChI=1S/C18H21BrN2O/c1-13-10-20-18(21-11-13)15-7-8-17(16(19)9-15)22-12-14-5-3-2-4-6-14/h7-11,14H,2-6,12H2,1H3
InChIKeyPEEUPSRSPKFTPL-UHFFFAOYSA-N
MW361.28 g/mol
LogP5.17
Rot. Bonds4

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

2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-methylpyrimidine (PubChem CID 173349884) has the molecular formula C18H21BrN2O and a molecular weight of 361.28 g/mol. Its IUPAC name is 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-methylpyrimidine
PubChem CID173349884
Molecular FormulaC18H21BrN2O
Molecular Weight361.28 g/mol
Exact Mass360.08
IUPAC Name2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-methylpyrimidine
SMILESCc1cnc(-c2ccc(OCC3CCCCC3)c(Br)c2)nc1
InChIInChI=1S/C18H21BrN2O/c1-13-10-20-18(21-11-13)15-7-8-17(16(19)9-15)22-12-14-5-3-2-4-6-14/h7-11,14H,2-6,12H2,1H3
InChIKeyPEEUPSRSPKFTPL-UHFFFAOYSA-N
XLogP5.17
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.28
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclohexylmethoxy)-5-(5-methylpyrimidin-2-yl)benzonitrile
CID 173349738
2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-heptylpyrimidine
CID 173349706
1-[3-bromo-4-(cyclopentylmethoxy)phenyl]ethanone
CID 66322201
[3-bromo-4-(cyclohexylmethoxy)phenyl]methanamine
CID 63046526
2-[4-(cyclohexylmethoxy)-3-fluorophenyl]-5-octylpyrimidine
CID 173349617
[3-bromo-4-(cyclobutylmethoxy)phenyl]methanamine
CID 65457318
2-(cyclopentylmethoxy)-5-methylbenzonitrile
CID 107928225
2-bromo-4-(4-cyclohexylphenyl)-1-ethoxybenzene
CID 173349768
2-[3-bromo-4-(cyclohexylmethoxy)phenyl]propanoate
CID 22558638
5-bromo-4-(cyclopropylmethoxy)-2-methylpyridine
CID 144638458
ethyl 3-[3-bromo-4-(cyclopentylmethoxy)phenyl]propanoate
CID 22559143
5-bromo-2-(cyclopentylmethoxy)-4-methylpyridine
CID 114870777

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-methylpyrimidine?
The IUPAC name of 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-methylpyrimidine (CID 173349884) is 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-methylpyrimidine.
What is the SMILES notation for 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-methylpyrimidine?
The canonical SMILES for 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-methylpyrimidine is Cc1cnc(-c2ccc(OCC3CCCCC3)c(Br)c2)nc1.
What is the InChIKey of 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-methylpyrimidine?
The InChIKey is PEEUPSRSPKFTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O/c1-13-10-20-18(21-11-13)15-7-8-17(16(19)9-15)22-12-14-5-3-2-4-6-14/h7-11,14H,2-6,12H2,1H3.
What are the key properties of 2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-methylpyrimidine?
2-[3-bromo-4-(cyclohexylmethoxy)phenyl]-5-methylpyrimidine has a molecular weight of 361.28 g/mol, XLogP of 5.17, 4 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-methylpyrimidine is sourced from PubChem (CID 173349884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).