5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine

C29H45FN2O — CID 18697088

IUPAC5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(OCCC(F)C(C)CC)cc2)nc1
InChIInChI=1S/C29H45FN2O/c1-4-6-7-8-9-10-11-12-13-14-15-25-22-31-29(32-23-25)26-16-18-27(19-17-26)33-21-20-28(30)24(3)5-2/h16-19,22-24,28H,4-15,20-21H2,1-3H3
InChIKeyVGRXKLDBTZVIEF-UHFFFAOYSA-N
MW456.69 g/mol
LogP8.76
Rot. Bonds18

About 5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine

5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine (PubChem CID 18697088) has the molecular formula C29H45FN2O and a molecular weight of 456.69 g/mol. Its IUPAC name is 5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine
PubChem CID18697088
Molecular FormulaC29H45FN2O
Molecular Weight456.69 g/mol
Exact Mass456.35
IUPAC Name5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(OCCC(F)C(C)CC)cc2)nc1
InChIInChI=1S/C29H45FN2O/c1-4-6-7-8-9-10-11-12-13-14-15-25-22-31-29(32-23-25)26-16-18-27(19-17-26)33-21-20-28(30)24(3)5-2/h16-19,22-24,28H,4-15,20-21H2,1-3H3
InChIKeyVGRXKLDBTZVIEF-UHFFFAOYSA-N
XLogP8.76
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.69
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine 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-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine
CID 19380613
5-dodecyl-2-[4-(3-fluoropentoxy)phenyl]pyrimidine
CID 19380757
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine
CID 18697050
2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine
CID 18697267
5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine
CID 19380695
5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine
CID 54434508
2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine
CID 19380637
2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine
CID 19380659
2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine
CID 19380701
2-[4-(3-fluoroundecoxy)phenyl]-5-undecylpyrimidine
CID 19380651
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076

Frequently Asked Questions

What is the IUPAC name of 5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine?
The IUPAC name of 5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine (CID 18697088) is 5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine.
What is the SMILES notation for 5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine?
The canonical SMILES for 5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine is CCCCCCCCCCCCc1cnc(-c2ccc(OCCC(F)C(C)CC)cc2)nc1.
What is the InChIKey of 5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine?
The InChIKey is VGRXKLDBTZVIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45FN2O/c1-4-6-7-8-9-10-11-12-13-14-15-25-22-31-29(32-23-25)26-16-18-27(19-17-26)33-21-20-28(30)24(3)5-2/h16-19,22-24,28H,4-15,20-21H2,1-3H3.
What are the key properties of 5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine?
5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine has a molecular weight of 456.69 g/mol, XLogP of 8.76, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine is sourced from PubChem (CID 18697088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).