2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine

C32H50N2O — CID 19738942

IUPAC2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine
SMILESCCCCCCCCCCC1CCC(CCCOc2ccc(-c3ncc(CCC)cn3)cc2)CC1
InChIInChI=1S/C32H50N2O/c1-3-5-6-7-8-9-10-11-14-27-16-18-28(19-17-27)15-12-24-35-31-22-20-30(21-23-31)32-33-25-29(13-4-2)26-34-32/h20-23,25-28H,3-19,24H2,1-2H3
InChIKeyYLGGIWABJDVYRY-UHFFFAOYSA-N
MW478.77 g/mol
LogP9.59
Rot. Bonds17

About 2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine

2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine (PubChem CID 19738942) has the molecular formula C32H50N2O and a molecular weight of 478.77 g/mol. Its IUPAC name is 2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine.

Molecular Properties

Compound Name2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine
PubChem CID19738942
Molecular FormulaC32H50N2O
Molecular Weight478.77 g/mol
Exact Mass478.39
IUPAC Name2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine
SMILESCCCCCCCCCCC1CCC(CCCOc2ccc(-c3ncc(CCC)cn3)cc2)CC1
InChIInChI=1S/C32H50N2O/c1-3-5-6-7-8-9-10-11-14-27-16-18-28(19-17-27)15-12-24-35-31-22-20-30(21-23-31)32-33-25-29(13-4-2)26-34-32/h20-23,25-28H,3-19,24H2,1-2H3
InChIKeyYLGGIWABJDVYRY-UHFFFAOYSA-N
XLogP9.59
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.77
LogP ≤ 59.59
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-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016
5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739108
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955
5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739185
2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593
5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine
CID 157335064
5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 19739120
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-[(4S)-4-methylhexyl]-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 54137469
2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine
CID 160954662

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine?
The IUPAC name of 2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine (CID 19738942) is 2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine.
What is the SMILES notation for 2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine?
The canonical SMILES for 2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine is CCCCCCCCCCC1CCC(CCCOc2ccc(-c3ncc(CCC)cn3)cc2)CC1.
What is the InChIKey of 2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine?
The InChIKey is YLGGIWABJDVYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2O/c1-3-5-6-7-8-9-10-11-14-27-16-18-28(19-17-27)15-12-24-35-31-22-20-30(21-23-31)32-33-25-29(13-4-2)26-34-32/h20-23,25-28H,3-19,24H2,1-2H3.
What are the key properties of 2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine?
2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine has a molecular weight of 478.77 g/mol, XLogP of 9.59, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine is sourced from PubChem (CID 19738942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).