2-[4-(cyclohexylmethoxy)phenyl]-5-octoxypyrimidine

C25H36N2O2 — CID 70305796

IUPAC2-[4-(cyclohexylmethoxy)phenyl]-5-octoxypyrimidine
SMILESCCCCCCCCOc1cnc(-c2ccc(OCC3CCCCC3)cc2)nc1
InChIInChI=1S/C25H36N2O2/c1-2-3-4-5-6-10-17-28-24-18-26-25(27-19-24)22-13-15-23(16-14-22)29-20-21-11-8-7-9-12-21/h13-16,18-19,21H,2-12,17,20H2,1H3
InChIKeyVLRURTTZKUHYMD-UHFFFAOYSA-N
MW396.58 g/mol
LogP6.84
Rot. Bonds12

About 2-[4-(cyclohexylmethoxy)phenyl]-5-octoxypyrimidine

2-[4-(cyclohexylmethoxy)phenyl]-5-octoxypyrimidine (PubChem CID 70305796) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-[4-(cyclohexylmethoxy)phenyl]-5-octoxypyrimidine.

Molecular Properties

Compound Name2-[4-(cyclohexylmethoxy)phenyl]-5-octoxypyrimidine
PubChem CID70305796
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name2-[4-(cyclohexylmethoxy)phenyl]-5-octoxypyrimidine
SMILESCCCCCCCCOc1cnc(-c2ccc(OCC3CCCCC3)cc2)nc1
InChIInChI=1S/C25H36N2O2/c1-2-3-4-5-6-10-17-28-24-18-26-25(27-19-24)22-13-15-23(16-14-22)29-20-21-11-8-7-9-12-21/h13-16,18-19,21H,2-12,17,20H2,1H3
InChIKeyVLRURTTZKUHYMD-UHFFFAOYSA-N
XLogP6.84
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine
CID 19083480
1-(cyclohexylmethoxy)-4-pentoxybenzene
CID 90350366
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626
5-(7-cyclopropylheptoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474619
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
2-(4-cyclohexylphenyl)-5-octoxypyrimidine
CID 54232091
5-(7-cyclopentylheptoxy)-2-[4-(7-cyclopentylheptoxy)phenyl]pyrimidine
CID 19083536
2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
CID 102143365
5-(9-cyclopentylnonoxy)-2-[4-[(2R)-2-fluorooctoxy]phenyl]pyrimidine
CID 70181076

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylmethoxy)phenyl]-5-octoxypyrimidine?
The IUPAC name of 2-[4-(cyclohexylmethoxy)phenyl]-5-octoxypyrimidine (CID 70305796) is 2-[4-(cyclohexylmethoxy)phenyl]-5-octoxypyrimidine.
What is the SMILES notation for 2-[4-(cyclohexylmethoxy)phenyl]-5-octoxypyrimidine?
The canonical SMILES for 2-[4-(cyclohexylmethoxy)phenyl]-5-octoxypyrimidine is CCCCCCCCOc1cnc(-c2ccc(OCC3CCCCC3)cc2)nc1.
What is the InChIKey of 2-[4-(cyclohexylmethoxy)phenyl]-5-octoxypyrimidine?
The InChIKey is VLRURTTZKUHYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-2-3-4-5-6-10-17-28-24-18-26-25(27-19-24)22-13-15-23(16-14-22)29-20-21-11-8-7-9-12-21/h13-16,18-19,21H,2-12,17,20H2,1H3.
What are the key properties of 2-[4-(cyclohexylmethoxy)phenyl]-5-octoxypyrimidine?
2-[4-(cyclohexylmethoxy)phenyl]-5-octoxypyrimidine has a molecular weight of 396.58 g/mol, XLogP of 6.84, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylmethoxy)phenyl]-5-octoxypyrimidine is sourced from PubChem (CID 70305796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).