5-(2-chloro-4-pentylphenyl)-2-[(4-pentylcyclohexyl)methoxy]pyrimidine

C27H39ClN2O — CID 19008168

IUPAC5-(2-chloro-4-pentylphenyl)-2-[(4-pentylcyclohexyl)methoxy]pyrimidine
SMILESCCCCCc1ccc(-c2cnc(OCC3CCC(CCCCC)CC3)nc2)c(Cl)c1
InChIInChI=1S/C27H39ClN2O/c1-3-5-7-9-21-11-13-23(14-12-21)20-31-27-29-18-24(19-30-27)25-16-15-22(17-26(25)28)10-8-6-4-2/h15-19,21,23H,3-14,20H2,1-2H3
InChIKeyAALGMFIGFNECAH-UHFFFAOYSA-N
MW443.08 g/mol
LogP8.30
Rot. Bonds12

About 5-(2-chloro-4-pentylphenyl)-2-[(4-pentylcyclohexyl)methoxy]pyrimidine

5-(2-chloro-4-pentylphenyl)-2-[(4-pentylcyclohexyl)methoxy]pyrimidine (PubChem CID 19008168) has the molecular formula C27H39ClN2O and a molecular weight of 443.08 g/mol. Its IUPAC name is 5-(2-chloro-4-pentylphenyl)-2-[(4-pentylcyclohexyl)methoxy]pyrimidine.

Molecular Properties

Compound Name5-(2-chloro-4-pentylphenyl)-2-[(4-pentylcyclohexyl)methoxy]pyrimidine
PubChem CID19008168
Molecular FormulaC27H39ClN2O
Molecular Weight443.08 g/mol
Exact Mass442.28
IUPAC Name5-(2-chloro-4-pentylphenyl)-2-[(4-pentylcyclohexyl)methoxy]pyrimidine
SMILESCCCCCc1ccc(-c2cnc(OCC3CCC(CCCCC)CC3)nc2)c(Cl)c1
InChIInChI=1S/C27H39ClN2O/c1-3-5-7-9-21-11-13-23(14-12-21)20-31-27-29-18-24(19-30-27)25-16-15-22(17-26(25)28)10-8-6-4-2/h15-19,21,23H,3-14,20H2,1-2H3
InChIKeyAALGMFIGFNECAH-UHFFFAOYSA-N
XLogP8.30
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.08
LogP ≤ 58.30
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

4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene
CID 70382514
2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19008189
1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965949
2-(2-methyl-4-pentylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyrimidine
CID 54549781
2-chloro-4-pentyl-1-phenylbenzene
CID 139836929
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine
CID 57072579
5-heptyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424950
5-decyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424953
5-hexyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424949
5-(4-hexylphenyl)-2-(4-octylcyclohexyl)pyridine
CID 19858862
2-fluoro-4-[(4-hexylcyclohexyl)methoxy]-1-(4-propylphenyl)benzene
CID 67791114

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-pentylphenyl)-2-[(4-pentylcyclohexyl)methoxy]pyrimidine?
The IUPAC name of 5-(2-chloro-4-pentylphenyl)-2-[(4-pentylcyclohexyl)methoxy]pyrimidine (CID 19008168) is 5-(2-chloro-4-pentylphenyl)-2-[(4-pentylcyclohexyl)methoxy]pyrimidine.
What is the SMILES notation for 5-(2-chloro-4-pentylphenyl)-2-[(4-pentylcyclohexyl)methoxy]pyrimidine?
The canonical SMILES for 5-(2-chloro-4-pentylphenyl)-2-[(4-pentylcyclohexyl)methoxy]pyrimidine is CCCCCc1ccc(-c2cnc(OCC3CCC(CCCCC)CC3)nc2)c(Cl)c1.
What is the InChIKey of 5-(2-chloro-4-pentylphenyl)-2-[(4-pentylcyclohexyl)methoxy]pyrimidine?
The InChIKey is AALGMFIGFNECAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39ClN2O/c1-3-5-7-9-21-11-13-23(14-12-21)20-31-27-29-18-24(19-30-27)25-16-15-22(17-26(25)28)10-8-6-4-2/h15-19,21,23H,3-14,20H2,1-2H3.
What are the key properties of 5-(2-chloro-4-pentylphenyl)-2-[(4-pentylcyclohexyl)methoxy]pyrimidine?
5-(2-chloro-4-pentylphenyl)-2-[(4-pentylcyclohexyl)methoxy]pyrimidine has a molecular weight of 443.08 g/mol, XLogP of 8.30, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-pentylphenyl)-2-[(4-pentylcyclohexyl)methoxy]pyrimidine is sourced from PubChem (CID 19008168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).