2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine

C30H40N2O — CID 19992759

IUPAC2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine
SMILESCCCCCCCc1ccc(-c2ncc(OCc3ccc(CCCCCC)cc3)cn2)cc1
InChIInChI=1S/C30H40N2O/c1-3-5-7-9-11-13-26-18-20-28(21-19-26)30-31-22-29(23-32-30)33-24-27-16-14-25(15-17-27)12-10-8-6-4-2/h14-23H,3-13,24H2,1-2H3
InChIKeyJGYJVOHYTPXCDB-UHFFFAOYSA-N
MW444.66 g/mol
LogP8.36
Rot. Bonds15

About 2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine

2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine (PubChem CID 19992759) has the molecular formula C30H40N2O and a molecular weight of 444.66 g/mol. Its IUPAC name is 2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine.

Molecular Properties

Compound Name2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine
PubChem CID19992759
Molecular FormulaC30H40N2O
Molecular Weight444.66 g/mol
Exact Mass444.31
IUPAC Name2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine
SMILESCCCCCCCc1ccc(-c2ncc(OCc3ccc(CCCCCC)cc3)cn2)cc1
InChIInChI=1S/C30H40N2O/c1-3-5-7-9-11-13-26-18-20-28(21-19-26)30-31-22-29(23-32-30)33-24-27-16-14-25(15-17-27)12-10-8-6-4-2/h14-23H,3-13,24H2,1-2H3
InChIKeyJGYJVOHYTPXCDB-UHFFFAOYSA-N
XLogP8.36
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 58.36
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

5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine
CID 14047581
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139
5-heptoxy-2-(4-pentylphenyl)pyrimidine
CID 19840016
5-nonyl-2-[4-[(4-propylphenyl)methoxy]phenyl]pyrimidine
CID 15918494
5-decyl-2-[4-[(4-propylphenyl)methoxy]phenyl]pyrimidine
CID 21288757

Frequently Asked Questions

What is the IUPAC name of 2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine?
The IUPAC name of 2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine (CID 19992759) is 2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine.
What is the SMILES notation for 2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine?
The canonical SMILES for 2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine is CCCCCCCc1ccc(-c2ncc(OCc3ccc(CCCCCC)cc3)cn2)cc1.
What is the InChIKey of 2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine?
The InChIKey is JGYJVOHYTPXCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O/c1-3-5-7-9-11-13-26-18-20-28(21-19-26)30-31-22-29(23-32-30)33-24-27-16-14-25(15-17-27)12-10-8-6-4-2/h14-23H,3-13,24H2,1-2H3.
What are the key properties of 2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine?
2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine has a molecular weight of 444.66 g/mol, XLogP of 8.36, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine is sourced from PubChem (CID 19992759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).