2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine

C34H47FN2O — CID 22161132

IUPAC2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(F)C(C)CC)cc3)cn2)cc1
InChIInChI=1S/C34H47FN2O/c1-4-6-7-8-9-10-11-12-13-14-15-28-16-18-30(19-17-28)34-36-24-31(25-37-34)29-20-22-32(23-21-29)38-26-33(35)27(3)5-2/h16-25,27,33H,4-15,26H2,1-3H3
InChIKeyGJIDDLQXMKVGJU-UHFFFAOYSA-N
MW518.76 g/mol
LogP10.04
Rot. Bonds18

About 2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine

2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine (PubChem CID 22161132) has the molecular formula C34H47FN2O and a molecular weight of 518.76 g/mol. Its IUPAC name is 2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine
PubChem CID22161132
Molecular FormulaC34H47FN2O
Molecular Weight518.76 g/mol
Exact Mass518.37
IUPAC Name2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(F)C(C)CC)cc3)cn2)cc1
InChIInChI=1S/C34H47FN2O/c1-4-6-7-8-9-10-11-12-13-14-15-28-16-18-30(19-17-28)34-36-24-31(25-37-34)29-20-22-32(23-21-29)38-26-33(35)27(3)5-2/h16-25,27,33H,4-15,26H2,1-3H3
InChIKeyGJIDDLQXMKVGJU-UHFFFAOYSA-N
XLogP10.04
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.76
LogP ≤ 510.04
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

5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161083
2-[4-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine
CID 54492448
5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161104
2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine
CID 22161164
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine
CID 139670464
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine
CID 139670467
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161258
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161087
2-[4-(2-fluoropropoxy)phenyl]-5-(4-pentylphenyl)pyrimidine
CID 54035190
2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine
CID 18697267
5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161202
5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161253

Frequently Asked Questions

What is the IUPAC name of 2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine?
The IUPAC name of 2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine (CID 22161132) is 2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine.
What is the SMILES notation for 2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine?
The canonical SMILES for 2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine is CCCCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(F)C(C)CC)cc3)cn2)cc1.
What is the InChIKey of 2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine?
The InChIKey is GJIDDLQXMKVGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47FN2O/c1-4-6-7-8-9-10-11-12-13-14-15-28-16-18-30(19-17-28)34-36-24-31(25-37-34)29-20-22-32(23-21-29)38-26-33(35)27(3)5-2/h16-25,27,33H,4-15,26H2,1-3H3.
What are the key properties of 2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine?
2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine has a molecular weight of 518.76 g/mol, XLogP of 10.04, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine is sourced from PubChem (CID 22161132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).