5-(4-decyl-2,3-difluorophenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine

C31H41F2N3O — CID 19359112

IUPAC5-(4-decyl-2,3-difluorophenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2cnc(-c3ccc(OCCCCCC)nc3)nc2)c(F)c1F
InChIInChI=1S/C31H41F2N3O/c1-3-5-7-9-10-11-12-13-15-24-16-18-27(30(33)29(24)32)26-22-35-31(36-23-26)25-17-19-28(34-21-25)37-20-14-8-6-4-2/h16-19,21-23H,3-15,20H2,1-2H3
InChIKeyYOASNTFKLARVNN-UHFFFAOYSA-N
MW509.69 g/mol
LogP9.13
Rot. Bonds17

About 5-(4-decyl-2,3-difluorophenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine

5-(4-decyl-2,3-difluorophenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine (PubChem CID 19359112) has the molecular formula C31H41F2N3O and a molecular weight of 509.69 g/mol. Its IUPAC name is 5-(4-decyl-2,3-difluorophenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine.

Molecular Properties

Compound Name5-(4-decyl-2,3-difluorophenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine
PubChem CID19359112
Molecular FormulaC31H41F2N3O
Molecular Weight509.69 g/mol
Exact Mass509.32
IUPAC Name5-(4-decyl-2,3-difluorophenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine
SMILESCCCCCCCCCCc1ccc(-c2cnc(-c3ccc(OCCCCCC)nc3)nc2)c(F)c1F
InChIInChI=1S/C31H41F2N3O/c1-3-5-7-9-10-11-12-13-15-24-16-18-27(30(33)29(24)32)26-22-35-31(36-23-26)25-17-19-28(34-21-25)37-20-14-8-6-4-2/h16-19,21-23H,3-15,20H2,1-2H3
InChIKeyYOASNTFKLARVNN-UHFFFAOYSA-N
XLogP9.13
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine
CID 19103459
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
2-(6-octoxy-3-pyridinyl)pyrimidin-5-ol
CID 19389361
2-(2,3-difluoro-4-octylphenyl)-6-octoxynaphthalene
CID 54385992
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene
CID 54190896
2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-octoxypyrimidine
CID 21197146
2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine
CID 19771458
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-pentylbenzene
CID 146536354
2-[2,3-difluoro-4-[(2S)-2-fluorodecoxy]phenyl]-5-(6-octoxy-3-pyridinyl)pyrimidine
CID 18397192
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
5-(2,3-difluoro-4-pentylphenyl)-1H-pyrimidin-2-one
CID 122561917
2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
CID 19763062

Frequently Asked Questions

What is the IUPAC name of 5-(4-decyl-2,3-difluorophenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine?
The IUPAC name of 5-(4-decyl-2,3-difluorophenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine (CID 19359112) is 5-(4-decyl-2,3-difluorophenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine.
What is the SMILES notation for 5-(4-decyl-2,3-difluorophenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine?
The canonical SMILES for 5-(4-decyl-2,3-difluorophenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine is CCCCCCCCCCc1ccc(-c2cnc(-c3ccc(OCCCCCC)nc3)nc2)c(F)c1F.
What is the InChIKey of 5-(4-decyl-2,3-difluorophenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine?
The InChIKey is YOASNTFKLARVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2N3O/c1-3-5-7-9-10-11-12-13-15-24-16-18-27(30(33)29(24)32)26-22-35-31(36-23-26)25-17-19-28(34-21-25)37-20-14-8-6-4-2/h16-19,21-23H,3-15,20H2,1-2H3.
What are the key properties of 5-(4-decyl-2,3-difluorophenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine?
5-(4-decyl-2,3-difluorophenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine has a molecular weight of 509.69 g/mol, XLogP of 9.13, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-decyl-2,3-difluorophenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine is sourced from PubChem (CID 19359112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).