2-(2-hexoxyphenyl)-5-octylpyrimidine

C24H36N2O — CID 19840010

IUPAC2-(2-hexoxyphenyl)-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccccc2OCCCCCC)nc1
InChIInChI=1S/C24H36N2O/c1-3-5-7-9-10-11-15-21-19-25-24(26-20-21)22-16-12-13-17-23(22)27-18-14-8-6-4-2/h12-13,16-17,19-20H,3-11,14-15,18H2,1-2H3
InChIKeyKDFNKMAKQZBAFD-UHFFFAOYSA-N
MW368.57 g/mol
LogP7.01
Rot. Bonds14

About 2-(2-hexoxyphenyl)-5-octylpyrimidine

2-(2-hexoxyphenyl)-5-octylpyrimidine (PubChem CID 19840010) has the molecular formula C24H36N2O and a molecular weight of 368.57 g/mol. Its IUPAC name is 2-(2-hexoxyphenyl)-5-octylpyrimidine.

Molecular Properties

Compound Name2-(2-hexoxyphenyl)-5-octylpyrimidine
PubChem CID19840010
Molecular FormulaC24H36N2O
Molecular Weight368.57 g/mol
Exact Mass368.28
IUPAC Name2-(2-hexoxyphenyl)-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccccc2OCCCCCC)nc1
InChIInChI=1S/C24H36N2O/c1-3-5-7-9-10-11-15-21-19-25-24(26-20-21)22-16-12-13-17-23(22)27-18-14-8-6-4-2/h12-13,16-17,19-20H,3-11,14-15,18H2,1-2H3
InChIKeyKDFNKMAKQZBAFD-UHFFFAOYSA-N
XLogP7.01
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.57
LogP ≤ 57.01
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-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
CID 19763062
2-(5-fluoro-2-methyl-4-octoxyphenyl)-5-octylpyrimidine
CID 67933915
2-(5-heptylpyrimidin-2-yl)benzonitrile
CID 21388844
2-(2-hexoxyphenyl)-5-(3-methoxypropyl)pyridine
CID 19807867
2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
CID 21270951
2-(2-butoxyphenyl)-4-heptylpyrimidine
CID 54040696
2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine
CID 19771458
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
1-octadecoxy-2-phenylbenzene
CID 70983974
[2-(5-decylpyrimidin-2-yl)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 19871767
5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine
CID 139601653
1-[2-(5-decylpyrimidin-2-yl)phenyl]nonan-1-one
CID 19380754

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexoxyphenyl)-5-octylpyrimidine?
The IUPAC name of 2-(2-hexoxyphenyl)-5-octylpyrimidine (CID 19840010) is 2-(2-hexoxyphenyl)-5-octylpyrimidine.
What is the SMILES notation for 2-(2-hexoxyphenyl)-5-octylpyrimidine?
The canonical SMILES for 2-(2-hexoxyphenyl)-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccccc2OCCCCCC)nc1.
What is the InChIKey of 2-(2-hexoxyphenyl)-5-octylpyrimidine?
The InChIKey is KDFNKMAKQZBAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O/c1-3-5-7-9-10-11-15-21-19-25-24(26-20-21)22-16-12-13-17-23(22)27-18-14-8-6-4-2/h12-13,16-17,19-20H,3-11,14-15,18H2,1-2H3.
What are the key properties of 2-(2-hexoxyphenyl)-5-octylpyrimidine?
2-(2-hexoxyphenyl)-5-octylpyrimidine has a molecular weight of 368.57 g/mol, XLogP of 7.01, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexoxyphenyl)-5-octylpyrimidine is sourced from PubChem (CID 19840010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).