2-[4-[4-(2-chloro-3,7-dimethyloctoxy)phenyl]phenyl]-5-heptylpyrimidine

C33H45ClN2O — CID 70414376

IUPAC2-[4-[4-(2-chloro-3,7-dimethyloctoxy)phenyl]phenyl]-5-heptylpyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(-c3ccc(OCC(Cl)C(C)CCCC(C)C)cc3)cc2)nc1
InChIInChI=1S/C33H45ClN2O/c1-5-6-7-8-9-13-27-22-35-33(36-23-27)30-16-14-28(15-17-30)29-18-20-31(21-19-29)37-24-32(34)26(4)12-10-11-25(2)3/h14-23,25-26,32H,5-13,24H2,1-4H3
InChIKeyMORSIGMYRVSVOH-UHFFFAOYSA-N
MW521.19 g/mol
LogP9.77
Rot. Bonds16

About 2-[4-[4-(2-chloro-3,7-dimethyloctoxy)phenyl]phenyl]-5-heptylpyrimidine

2-[4-[4-(2-chloro-3,7-dimethyloctoxy)phenyl]phenyl]-5-heptylpyrimidine (PubChem CID 70414376) has the molecular formula C33H45ClN2O and a molecular weight of 521.19 g/mol. Its IUPAC name is 2-[4-[4-(2-chloro-3,7-dimethyloctoxy)phenyl]phenyl]-5-heptylpyrimidine.

Molecular Properties

Compound Name2-[4-[4-(2-chloro-3,7-dimethyloctoxy)phenyl]phenyl]-5-heptylpyrimidine
PubChem CID70414376
Molecular FormulaC33H45ClN2O
Molecular Weight521.19 g/mol
Exact Mass520.32
IUPAC Name2-[4-[4-(2-chloro-3,7-dimethyloctoxy)phenyl]phenyl]-5-heptylpyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(-c3ccc(OCC(Cl)C(C)CCCC(C)C)cc3)cc2)nc1
InChIInChI=1S/C33H45ClN2O/c1-5-6-7-8-9-13-27-22-35-33(36-23-27)30-16-14-28(15-17-30)29-18-20-31(21-19-29)37-24-32(34)26(4)12-10-11-25(2)3/h14-23,25-26,32H,5-13,24H2,1-4H3
InChIKeyMORSIGMYRVSVOH-UHFFFAOYSA-N
XLogP9.77
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.19
LogP ≤ 59.77
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-[4-(2-chloro-3,7-dimethyloctoxy)phenyl]phenyl]-5-heptylpyrimidine 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-(2-chloro-3-methylpentoxy)phenyl]-5-octylpyrimidine
CID 70404361
2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine
CID 18697267
5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine
CID 139626601
2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine
CID 139803505
5-(9-methyldecyl)-2-(4-undecylphenyl)pyrimidine
CID 139803494
5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine
CID 139601503
2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine
CID 139803492
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine
CID 15476090
5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine
CID 18697088
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-chloro-3,7-dimethyloctoxy)phenyl]phenyl]-5-heptylpyrimidine?
The IUPAC name of 2-[4-[4-(2-chloro-3,7-dimethyloctoxy)phenyl]phenyl]-5-heptylpyrimidine (CID 70414376) is 2-[4-[4-(2-chloro-3,7-dimethyloctoxy)phenyl]phenyl]-5-heptylpyrimidine.
What is the SMILES notation for 2-[4-[4-(2-chloro-3,7-dimethyloctoxy)phenyl]phenyl]-5-heptylpyrimidine?
The canonical SMILES for 2-[4-[4-(2-chloro-3,7-dimethyloctoxy)phenyl]phenyl]-5-heptylpyrimidine is CCCCCCCc1cnc(-c2ccc(-c3ccc(OCC(Cl)C(C)CCCC(C)C)cc3)cc2)nc1.
What is the InChIKey of 2-[4-[4-(2-chloro-3,7-dimethyloctoxy)phenyl]phenyl]-5-heptylpyrimidine?
The InChIKey is MORSIGMYRVSVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClN2O/c1-5-6-7-8-9-13-27-22-35-33(36-23-27)30-16-14-28(15-17-30)29-18-20-31(21-19-29)37-24-32(34)26(4)12-10-11-25(2)3/h14-23,25-26,32H,5-13,24H2,1-4H3.
What are the key properties of 2-[4-[4-(2-chloro-3,7-dimethyloctoxy)phenyl]phenyl]-5-heptylpyrimidine?
2-[4-[4-(2-chloro-3,7-dimethyloctoxy)phenyl]phenyl]-5-heptylpyrimidine has a molecular weight of 521.19 g/mol, XLogP of 9.77, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-chloro-3,7-dimethyloctoxy)phenyl]phenyl]-5-heptylpyrimidine is sourced from PubChem (CID 70414376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).