2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine

C27H32F2N2 — CID 19103459

IUPAC2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(-c3ccc(CCCC)c(F)c3F)cc2)nc1
InChIInChI=1S/C27H32F2N2/c1-3-5-7-8-9-10-20-18-30-27(31-19-20)23-14-12-21(13-15-23)24-17-16-22(11-6-4-2)25(28)26(24)29/h12-19H,3-11H2,1-2H3
InChIKeyWXKVWOAQXHSJHB-UHFFFAOYSA-N
MW422.56 g/mol
LogP7.94
Rot. Bonds11

About 2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine

2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine (PubChem CID 19103459) has the molecular formula C27H32F2N2 and a molecular weight of 422.56 g/mol. Its IUPAC name is 2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine.

Molecular Properties

Compound Name2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine
PubChem CID19103459
Molecular FormulaC27H32F2N2
Molecular Weight422.56 g/mol
Exact Mass422.25
IUPAC Name2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(-c3ccc(CCCC)c(F)c3F)cc2)nc1
InChIInChI=1S/C27H32F2N2/c1-3-5-7-8-9-10-20-18-30-27(31-19-20)23-14-12-21(13-15-23)24-17-16-22(11-6-4-2)25(28)26(24)29/h12-19H,3-11H2,1-2H3
InChIKeyWXKVWOAQXHSJHB-UHFFFAOYSA-N
XLogP7.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine
CID 21270877
2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine
CID 21270967
2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine
CID 21197036
2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine
CID 21270896
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948
2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine
CID 19771458
5-(4-decyl-2,3-difluorophenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine
CID 19359112
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine?
The IUPAC name of 2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine (CID 19103459) is 2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine.
What is the SMILES notation for 2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine?
The canonical SMILES for 2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine is CCCCCCCc1cnc(-c2ccc(-c3ccc(CCCC)c(F)c3F)cc2)nc1.
What is the InChIKey of 2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine?
The InChIKey is WXKVWOAQXHSJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N2/c1-3-5-7-8-9-10-20-18-30-27(31-19-20)23-14-12-21(13-15-23)24-17-16-22(11-6-4-2)25(28)26(24)29/h12-19H,3-11H2,1-2H3.
What are the key properties of 2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine?
2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine has a molecular weight of 422.56 g/mol, XLogP of 7.94, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine is sourced from PubChem (CID 19103459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).