5-[(4S)-4-methylhexyl]-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine

C31H48N2O — CID 54137469

IUPAC5-[(4S)-4-methylhexyl]-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
SMILESCCCCCC1CCC(CCCOc2ccc(-c3ncc(CCC[C@@H](C)CC)cn3)cc2)CC1
InChIInChI=1S/C31H48N2O/c1-4-6-7-11-26-14-16-27(17-15-26)13-9-22-34-30-20-18-29(19-21-30)31-32-23-28(24-33-31)12-8-10-25(3)5-2/h18-21,23-27H,4-17,22H2,1-3H3/t25-,26?,27?/m0/s1
InChIKeyNYSNPCJRRLVTNI-JRFCFUNGSA-N
MW464.74 g/mol
LogP9.06
Rot. Bonds15

About 5-[(4S)-4-methylhexyl]-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine

5-[(4S)-4-methylhexyl]-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine (PubChem CID 54137469) has the molecular formula C31H48N2O and a molecular weight of 464.74 g/mol. Its IUPAC name is 5-[(4S)-4-methylhexyl]-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine.

Molecular Properties

Compound Name5-[(4S)-4-methylhexyl]-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
PubChem CID54137469
Molecular FormulaC31H48N2O
Molecular Weight464.74 g/mol
Exact Mass464.38
IUPAC Name5-[(4S)-4-methylhexyl]-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
SMILESCCCCCC1CCC(CCCOc2ccc(-c3ncc(CCC[C@@H](C)CC)cn3)cc2)CC1
InChIInChI=1S/C31H48N2O/c1-4-6-7-11-26-14-16-27(17-15-26)13-9-22-34-30-20-18-29(19-21-30)31-32-23-28(24-33-31)12-8-10-25(3)5-2/h18-21,23-27H,4-17,22H2,1-3H3/t25-,26?,27?/m0/s1
InChIKeyNYSNPCJRRLVTNI-JRFCFUNGSA-N
XLogP9.06
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 59.06
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-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739185
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016
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-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955
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-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine
CID 67815863

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-4-methylhexyl]-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine?
The IUPAC name of 5-[(4S)-4-methylhexyl]-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine (CID 54137469) is 5-[(4S)-4-methylhexyl]-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine.
What is the SMILES notation for 5-[(4S)-4-methylhexyl]-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine?
The canonical SMILES for 5-[(4S)-4-methylhexyl]-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine is CCCCCC1CCC(CCCOc2ccc(-c3ncc(CCC[C@@H](C)CC)cn3)cc2)CC1.
What is the InChIKey of 5-[(4S)-4-methylhexyl]-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine?
The InChIKey is NYSNPCJRRLVTNI-JRFCFUNGSA-N. The full InChI is InChI=1S/C31H48N2O/c1-4-6-7-11-26-14-16-27(17-15-26)13-9-22-34-30-20-18-29(19-21-30)31-32-23-28(24-33-31)12-8-10-25(3)5-2/h18-21,23-27H,4-17,22H2,1-3H3/t25-,26?,27?/m0/s1.
What are the key properties of 5-[(4S)-4-methylhexyl]-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine?
5-[(4S)-4-methylhexyl]-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine has a molecular weight of 464.74 g/mol, XLogP of 9.06, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-4-methylhexyl]-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine is sourced from PubChem (CID 54137469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).