5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine

C33H52F2N2O — CID 18697020

IUPAC5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine
SMILESCCCCCCCCCCCc1ccc(-c2ncc(OCCC(F)CCCC(F)CCCCC)cn2)cc1
InChIInChI=1S/C33H52F2N2O/c1-3-5-7-8-9-10-11-12-14-16-28-20-22-29(23-21-28)33-36-26-32(27-37-33)38-25-24-31(35)19-15-18-30(34)17-13-6-4-2/h20-23,26-27,30-31H,3-19,24-25H2,1-2H3
InChIKeyMWFCHUTZLGJPDF-UHFFFAOYSA-N
MW530.79 g/mol
LogP10.41
Rot. Bonds23

About 5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine

5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine (PubChem CID 18697020) has the molecular formula C33H52F2N2O and a molecular weight of 530.79 g/mol. Its IUPAC name is 5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine.

Molecular Properties

Compound Name5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine
PubChem CID18697020
Molecular FormulaC33H52F2N2O
Molecular Weight530.79 g/mol
Exact Mass530.40
IUPAC Name5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine
SMILESCCCCCCCCCCCc1ccc(-c2ncc(OCCC(F)CCCC(F)CCCCC)cn2)cc1
InChIInChI=1S/C33H52F2N2O/c1-3-5-7-8-9-10-11-12-14-16-28-20-22-29(23-21-28)33-36-26-32(27-37-33)38-25-24-31(35)19-15-18-30(34)17-13-6-4-2/h20-23,26-27,30-31H,3-19,24-25H2,1-2H3
InChIKeyMWFCHUTZLGJPDF-UHFFFAOYSA-N
XLogP10.41
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.79
LogP ≤ 510.41
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-(3,7-difluorododecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697106
5-(3-fluoro-7-methyldodecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697288
2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine
CID 139808152
2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine
CID 18696843
2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine
CID 18697346
2-(4-decylphenyl)-5-(3-fluoro-6-methyloctoxy)pyrimidine
CID 18697134
2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine
CID 19380637
2-[4-(3-fluoroundecoxy)phenyl]-5-undecylpyrimidine
CID 19380651
2-[4-[(3S)-3-fluorodecoxy]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine
CID 67849174
5-(3-fluoro-5-methyldecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697001
2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18696764
2-[4-(3,7-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18697313

Frequently Asked Questions

What is the IUPAC name of 5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine?
The IUPAC name of 5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine (CID 18697020) is 5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine.
What is the SMILES notation for 5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine?
The canonical SMILES for 5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine is CCCCCCCCCCCc1ccc(-c2ncc(OCCC(F)CCCC(F)CCCCC)cn2)cc1.
What is the InChIKey of 5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine?
The InChIKey is MWFCHUTZLGJPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52F2N2O/c1-3-5-7-8-9-10-11-12-14-16-28-20-22-29(23-21-28)33-36-26-32(27-37-33)38-25-24-31(35)19-15-18-30(34)17-13-6-4-2/h20-23,26-27,30-31H,3-19,24-25H2,1-2H3.
What are the key properties of 5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine?
5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine has a molecular weight of 530.79 g/mol, XLogP of 10.41, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine is sourced from PubChem (CID 18697020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).