2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine

C30H46N2O — CID 19738955

IUPAC2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
SMILESCCCCCCC1CCC(CCCOc2ccc(-c3ncc(CCCCC)cn3)cc2)CC1
InChIInChI=1S/C30H46N2O/c1-3-5-7-9-11-25-14-16-26(17-15-25)13-10-22-33-29-20-18-28(19-21-29)30-31-23-27(24-32-30)12-8-6-4-2/h18-21,23-26H,3-17,22H2,1-2H3
InChIKeyFNWNGULYYCCCAN-UHFFFAOYSA-N
MW450.71 g/mol
LogP8.81
Rot. Bonds15

About 2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine

2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine (PubChem CID 19738955) has the molecular formula C30H46N2O and a molecular weight of 450.71 g/mol. Its IUPAC name is 2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine.

Molecular Properties

Compound Name2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
PubChem CID19738955
Molecular FormulaC30H46N2O
Molecular Weight450.71 g/mol
Exact Mass450.36
IUPAC Name2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
SMILESCCCCCCC1CCC(CCCOc2ccc(-c3ncc(CCCCC)cn3)cc2)CC1
InChIInChI=1S/C30H46N2O/c1-3-5-7-9-11-25-14-16-26(17-15-25)13-10-22-33-29-20-18-28(19-21-29)30-31-23-27(24-32-30)12-8-6-4-2/h18-21,23-26H,3-17,22H2,1-2H3
InChIKeyFNWNGULYYCCCAN-UHFFFAOYSA-N
XLogP8.81
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 58.81
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-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739185
5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 19739120
5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739108
2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593
2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine
CID 19738942
5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine
CID 157335064
5-[(4S)-4-methylhexyl]-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 54137469
2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine
CID 57153307
2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine
CID 57321967
2-[4-[3-(2-decylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine
CID 57165509
2-[4-[3-(2-hexylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 57278648

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine?
The IUPAC name of 2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine (CID 19738955) is 2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine.
What is the SMILES notation for 2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine?
The canonical SMILES for 2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine is CCCCCCC1CCC(CCCOc2ccc(-c3ncc(CCCCC)cn3)cc2)CC1.
What is the InChIKey of 2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine?
The InChIKey is FNWNGULYYCCCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O/c1-3-5-7-9-11-25-14-16-26(17-15-25)13-10-22-33-29-20-18-28(19-21-29)30-31-23-27(24-32-30)12-8-6-4-2/h18-21,23-26H,3-17,22H2,1-2H3.
What are the key properties of 2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine?
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine has a molecular weight of 450.71 g/mol, XLogP of 8.81, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine is sourced from PubChem (CID 19738955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).