2-[4-(2-chloro-3-methylpentoxy)phenyl]-5-octylpyrimidine

C24H35ClN2O — CID 70404361

IUPAC2-[4-(2-chloro-3-methylpentoxy)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCC(Cl)C(C)CC)cc2)nc1
InChIInChI=1S/C24H35ClN2O/c1-4-6-7-8-9-10-11-20-16-26-24(27-17-20)21-12-14-22(15-13-21)28-18-23(25)19(3)5-2/h12-17,19,23H,4-11,18H2,1-3H3
InChIKeyOVPXEQRJMUUCTN-UHFFFAOYSA-N
MW403.01 g/mol
LogP7.08
Rot. Bonds13

About 2-[4-(2-chloro-3-methylpentoxy)phenyl]-5-octylpyrimidine

2-[4-(2-chloro-3-methylpentoxy)phenyl]-5-octylpyrimidine (PubChem CID 70404361) has the molecular formula C24H35ClN2O and a molecular weight of 403.01 g/mol. Its IUPAC name is 2-[4-(2-chloro-3-methylpentoxy)phenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-(2-chloro-3-methylpentoxy)phenyl]-5-octylpyrimidine
PubChem CID70404361
Molecular FormulaC24H35ClN2O
Molecular Weight403.01 g/mol
Exact Mass402.24
IUPAC Name2-[4-(2-chloro-3-methylpentoxy)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCC(Cl)C(C)CC)cc2)nc1
InChIInChI=1S/C24H35ClN2O/c1-4-6-7-8-9-10-11-20-16-26-24(27-17-20)21-12-14-22(15-13-21)28-18-23(25)19(3)5-2/h12-17,19,23H,4-11,18H2,1-3H3
InChIKeyOVPXEQRJMUUCTN-UHFFFAOYSA-N
XLogP7.08
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.01
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[4-(2-chloro-3-methylpentoxy)phenyl]-5-octylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-(2-chloro-3,7-dimethyloctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 70414376
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
2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine
CID 18697267
5-octyl-2-[4-(2-propoxypropoxy)phenyl]pyrimidine
CID 18997731
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine
CID 15476090
2-[4-[[4-(2-methylbutoxy)phenyl]-[[4-(2-methylbutoxy)phenyl]-[4-(5-nonylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-nonylpyrimidine
CID 88523237
2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine
CID 18697036
2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine
CID 18611646

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-3-methylpentoxy)phenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-(2-chloro-3-methylpentoxy)phenyl]-5-octylpyrimidine (CID 70404361) is 2-[4-(2-chloro-3-methylpentoxy)phenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-(2-chloro-3-methylpentoxy)phenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-(2-chloro-3-methylpentoxy)phenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(OCC(Cl)C(C)CC)cc2)nc1.
What is the InChIKey of 2-[4-(2-chloro-3-methylpentoxy)phenyl]-5-octylpyrimidine?
The InChIKey is OVPXEQRJMUUCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN2O/c1-4-6-7-8-9-10-11-20-16-26-24(27-17-20)21-12-14-22(15-13-21)28-18-23(25)19(3)5-2/h12-17,19,23H,4-11,18H2,1-3H3.
What are the key properties of 2-[4-(2-chloro-3-methylpentoxy)phenyl]-5-octylpyrimidine?
2-[4-(2-chloro-3-methylpentoxy)phenyl]-5-octylpyrimidine has a molecular weight of 403.01 g/mol, XLogP of 7.08, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-3-methylpentoxy)phenyl]-5-octylpyrimidine is sourced from PubChem (CID 70404361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).