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

C33H52N2O — CID 19739108

IUPAC5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine
SMILESCCCCCCCCCCC1CCC(CCCOc2ccc(-c3ncc(CCCC)cn3)cc2)CC1
InChIInChI=1S/C33H52N2O/c1-3-5-7-8-9-10-11-12-15-28-17-19-29(20-18-28)16-13-25-36-32-23-21-31(22-24-32)33-34-26-30(27-35-33)14-6-4-2/h21-24,26-29H,3-20,25H2,1-2H3
InChIKeyPQNQFTXUQUKBHC-UHFFFAOYSA-N
MW492.79 g/mol
LogP9.98
Rot. Bonds18

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

5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine (PubChem CID 19739108) has the molecular formula C33H52N2O and a molecular weight of 492.79 g/mol. Its IUPAC name is 5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine.

Molecular Properties

Compound Name5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine
PubChem CID19739108
Molecular FormulaC33H52N2O
Molecular Weight492.79 g/mol
Exact Mass492.41
IUPAC Name5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine
SMILESCCCCCCCCCCC1CCC(CCCOc2ccc(-c3ncc(CCCC)cn3)cc2)CC1
InChIInChI=1S/C33H52N2O/c1-3-5-7-8-9-10-11-12-15-28-17-19-29(20-18-28)16-13-25-36-32-23-21-31(22-24-32)33-34-26-30(27-35-33)14-6-4-2/h21-24,26-29H,3-20,25H2,1-2H3
InChIKeyPQNQFTXUQUKBHC-UHFFFAOYSA-N
XLogP9.98
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 59.98
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
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
2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine
CID 19738942
5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 19739120
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
5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine
CID 57307453
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

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine?
The IUPAC name of 5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine (CID 19739108) is 5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine.
What is the SMILES notation for 5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine?
The canonical SMILES for 5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine is CCCCCCCCCCC1CCC(CCCOc2ccc(-c3ncc(CCCC)cn3)cc2)CC1.
What is the InChIKey of 5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine?
The InChIKey is PQNQFTXUQUKBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O/c1-3-5-7-8-9-10-11-12-15-28-17-19-29(20-18-28)16-13-25-36-32-23-21-31(22-24-32)33-34-26-30(27-35-33)14-6-4-2/h21-24,26-29H,3-20,25H2,1-2H3.
What are the key properties of 5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine?
5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine has a molecular weight of 492.79 g/mol, XLogP of 9.98, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]pyrimidine is sourced from PubChem (CID 19739108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).