5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine

C27H41FN2O — CID 22358436

IUPAC5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine
SMILESCCCCCCCCCCOc1cnc(-c2ccc(CCCCCC(C)F)cc2)nc1
InChIInChI=1S/C27H41FN2O/c1-3-4-5-6-7-8-9-13-20-31-26-21-29-27(30-22-26)25-18-16-24(17-19-25)15-12-10-11-14-23(2)28/h16-19,21-23H,3-15,20H2,1-2H3
InChIKeyWBUCFUIDLKVFMM-UHFFFAOYSA-N
MW428.64 g/mol
LogP8.12
Rot. Bonds17

About 5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine

5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine (PubChem CID 22358436) has the molecular formula C27H41FN2O and a molecular weight of 428.64 g/mol. Its IUPAC name is 5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine
PubChem CID22358436
Molecular FormulaC27H41FN2O
Molecular Weight428.64 g/mol
Exact Mass428.32
IUPAC Name5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine
SMILESCCCCCCCCCCOc1cnc(-c2ccc(CCCCCC(C)F)cc2)nc1
InChIInChI=1S/C27H41FN2O/c1-3-4-5-6-7-8-9-13-20-31-26-21-29-27(30-22-26)25-18-16-24(17-19-25)15-12-10-11-14-23(2)28/h16-19,21-23H,3-15,20H2,1-2H3
InChIKeyWBUCFUIDLKVFMM-UHFFFAOYSA-N
XLogP8.12
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-decoxy-2-[4-(6-fluoroheptyl)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-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine
CID 139625203
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139
5-heptoxy-2-(4-pentylphenyl)pyrimidine
CID 19840016
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374
5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine
CID 54351255

Frequently Asked Questions

What is the IUPAC name of 5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine?
The IUPAC name of 5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine (CID 22358436) is 5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine.
What is the SMILES notation for 5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine?
The canonical SMILES for 5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine is CCCCCCCCCCOc1cnc(-c2ccc(CCCCCC(C)F)cc2)nc1.
What is the InChIKey of 5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine?
The InChIKey is WBUCFUIDLKVFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41FN2O/c1-3-4-5-6-7-8-9-13-20-31-26-21-29-27(30-22-26)25-18-16-24(17-19-25)15-12-10-11-14-23(2)28/h16-19,21-23H,3-15,20H2,1-2H3.
What are the key properties of 5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine?
5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine has a molecular weight of 428.64 g/mol, XLogP of 8.12, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine is sourced from PubChem (CID 22358436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).