2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine

C31H41FN2O — CID 22161164

IUPAC2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(C)F)cc3)cn2)cc1
InChIInChI=1S/C31H41FN2O/c1-3-4-5-6-7-8-9-10-11-12-13-26-14-16-28(17-15-26)31-33-22-29(23-34-31)27-18-20-30(21-19-27)35-24-25(2)32/h14-23,25H,3-13,24H2,1-2H3
InChIKeyWAPLAWCRAGWXIS-UHFFFAOYSA-N
MW476.68 g/mol
LogP9.01
Rot. Bonds16

About 2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine

2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine (PubChem CID 22161164) has the molecular formula C31H41FN2O and a molecular weight of 476.68 g/mol. Its IUPAC name is 2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine
PubChem CID22161164
Molecular FormulaC31H41FN2O
Molecular Weight476.68 g/mol
Exact Mass476.32
IUPAC Name2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(C)F)cc3)cn2)cc1
InChIInChI=1S/C31H41FN2O/c1-3-4-5-6-7-8-9-10-11-12-13-26-14-16-28(17-15-26)31-33-22-29(23-34-31)27-18-20-30(21-19-27)35-24-25(2)32/h14-23,25H,3-13,24H2,1-2H3
InChIKeyWAPLAWCRAGWXIS-UHFFFAOYSA-N
XLogP9.01
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.68
LogP ≤ 59.01
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-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161104
2-[4-(2-fluoropropoxy)phenyl]-5-(4-pentylphenyl)pyrimidine
CID 54035190
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
2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine
CID 22161132
5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161202
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-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine
CID 54155295
5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161253
2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine
CID 22161084
5-[4-(2-fluoroheptoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161198

Frequently Asked Questions

What is the IUPAC name of 2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine?
The IUPAC name of 2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine (CID 22161164) is 2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine.
What is the SMILES notation for 2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine?
The canonical SMILES for 2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine is CCCCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(C)F)cc3)cn2)cc1.
What is the InChIKey of 2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine?
The InChIKey is WAPLAWCRAGWXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN2O/c1-3-4-5-6-7-8-9-10-11-12-13-26-14-16-28(17-15-26)31-33-22-29(23-34-31)27-18-20-30(21-19-27)35-24-25(2)32/h14-23,25H,3-13,24H2,1-2H3.
What are the key properties of 2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine?
2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine has a molecular weight of 476.68 g/mol, XLogP of 9.01, 16 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-fluoropropoxy)phenyl]pyrimidine is sourced from PubChem (CID 22161164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).