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

C35H56N2O — CID 57165509

IUPAC2-[4-[3-(2-decylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine
SMILESCCCCCCCCCCC1CCCCC1CCCOc1ccc(-c2ncc(CCCCCC)cn2)cc1
InChIInChI=1S/C35H56N2O/c1-3-5-7-9-10-11-12-14-19-31-20-15-16-21-32(31)22-17-27-38-34-25-23-33(24-26-34)35-36-28-30(29-37-35)18-13-8-6-4-2/h23-26,28-29,31-32H,3-22,27H2,1-2H3
InChIKeyKTRBCXHRBOSPKD-UHFFFAOYSA-N
MW520.85 g/mol
LogP10.76
Rot. Bonds20

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

2-[4-[3-(2-decylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine (PubChem CID 57165509) has the molecular formula C35H56N2O and a molecular weight of 520.85 g/mol. Its IUPAC name is 2-[4-[3-(2-decylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine.

Molecular Properties

Compound Name2-[4-[3-(2-decylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine
PubChem CID57165509
Molecular FormulaC35H56N2O
Molecular Weight520.85 g/mol
Exact Mass520.44
IUPAC Name2-[4-[3-(2-decylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine
SMILESCCCCCCCCCCC1CCCCC1CCCOc1ccc(-c2ncc(CCCCCC)cn2)cc1
InChIInChI=1S/C35H56N2O/c1-3-5-7-9-10-11-12-14-19-31-20-15-16-21-32(31)22-17-27-38-34-25-23-33(24-26-34)35-36-28-30(29-37-35)18-13-8-6-4-2/h23-26,28-29,31-32H,3-22,27H2,1-2H3
InChIKeyKTRBCXHRBOSPKD-UHFFFAOYSA-N
XLogP10.76
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.85
LogP ≤ 510.76
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-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine
CID 57153307
2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine
CID 57321967
2-[4-[3-(2-hexylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 57278648
5-decyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 57176671
5-octyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 57023746
2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine
CID 57144651
5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine
CID 57307453
2-[4-[3-(2-methylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine
CID 57230204
5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 57109759
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-decylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine?
The IUPAC name of 2-[4-[3-(2-decylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine (CID 57165509) is 2-[4-[3-(2-decylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine.
What is the SMILES notation for 2-[4-[3-(2-decylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine?
The canonical SMILES for 2-[4-[3-(2-decylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine is CCCCCCCCCCC1CCCCC1CCCOc1ccc(-c2ncc(CCCCCC)cn2)cc1.
What is the InChIKey of 2-[4-[3-(2-decylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine?
The InChIKey is KTRBCXHRBOSPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N2O/c1-3-5-7-9-10-11-12-14-19-31-20-15-16-21-32(31)22-17-27-38-34-25-23-33(24-26-34)35-36-28-30(29-37-35)18-13-8-6-4-2/h23-26,28-29,31-32H,3-22,27H2,1-2H3.
What are the key properties of 2-[4-[3-(2-decylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine?
2-[4-[3-(2-decylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine has a molecular weight of 520.85 g/mol, XLogP of 10.76, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-decylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine is sourced from PubChem (CID 57165509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).