4-fluoro-5-(4-nonylphenyl)-2-(4-pentylphenyl)pyrimidine

C30H39FN2 — CID 70492698

IUPAC4-fluoro-5-(4-nonylphenyl)-2-(4-pentylphenyl)pyrimidine
SMILESCCCCCCCCCc1ccc(-c2cnc(-c3ccc(CCCCC)cc3)nc2F)cc1
InChIInChI=1S/C30H39FN2/c1-3-5-7-8-9-10-12-14-25-15-19-26(20-16-25)28-23-32-30(33-29(28)31)27-21-17-24(18-22-27)13-11-6-4-2/h15-23H,3-14H2,1-2H3
InChIKeyZKWBFKBZJWPZKX-UHFFFAOYSA-N
MW446.65 g/mol
LogP8.98
Rot. Bonds14

About 4-fluoro-5-(4-nonylphenyl)-2-(4-pentylphenyl)pyrimidine

4-fluoro-5-(4-nonylphenyl)-2-(4-pentylphenyl)pyrimidine (PubChem CID 70492698) has the molecular formula C30H39FN2 and a molecular weight of 446.65 g/mol. Its IUPAC name is 4-fluoro-5-(4-nonylphenyl)-2-(4-pentylphenyl)pyrimidine.

Molecular Properties

Compound Name4-fluoro-5-(4-nonylphenyl)-2-(4-pentylphenyl)pyrimidine
PubChem CID70492698
Molecular FormulaC30H39FN2
Molecular Weight446.65 g/mol
Exact Mass446.31
IUPAC Name4-fluoro-5-(4-nonylphenyl)-2-(4-pentylphenyl)pyrimidine
SMILESCCCCCCCCCc1ccc(-c2cnc(-c3ccc(CCCCC)cc3)nc2F)cc1
InChIInChI=1S/C30H39FN2/c1-3-5-7-8-9-10-12-14-25-15-19-26(20-16-25)28-23-32-30(33-29(28)31)27-21-17-24(18-22-27)13-11-6-4-2/h15-23H,3-14H2,1-2H3
InChIKeyZKWBFKBZJWPZKX-UHFFFAOYSA-N
XLogP8.98
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.65
LogP ≤ 58.98
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

5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
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
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784
2-fluoro-3-(4-heptylphenyl)-6-(4-nonylphenyl)pyridine
CID 18172843
2-(4-fluorophenyl)-5-(4-hexylphenyl)pyrimidine
CID 22089512
2-(4-butylphenyl)-4-fluoropyrimidine-5-carbonitrile
CID 70492924

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(4-nonylphenyl)-2-(4-pentylphenyl)pyrimidine?
The IUPAC name of 4-fluoro-5-(4-nonylphenyl)-2-(4-pentylphenyl)pyrimidine (CID 70492698) is 4-fluoro-5-(4-nonylphenyl)-2-(4-pentylphenyl)pyrimidine.
What is the SMILES notation for 4-fluoro-5-(4-nonylphenyl)-2-(4-pentylphenyl)pyrimidine?
The canonical SMILES for 4-fluoro-5-(4-nonylphenyl)-2-(4-pentylphenyl)pyrimidine is CCCCCCCCCc1ccc(-c2cnc(-c3ccc(CCCCC)cc3)nc2F)cc1.
What is the InChIKey of 4-fluoro-5-(4-nonylphenyl)-2-(4-pentylphenyl)pyrimidine?
The InChIKey is ZKWBFKBZJWPZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN2/c1-3-5-7-8-9-10-12-14-25-15-19-26(20-16-25)28-23-32-30(33-29(28)31)27-21-17-24(18-22-27)13-11-6-4-2/h15-23H,3-14H2,1-2H3.
What are the key properties of 4-fluoro-5-(4-nonylphenyl)-2-(4-pentylphenyl)pyrimidine?
4-fluoro-5-(4-nonylphenyl)-2-(4-pentylphenyl)pyrimidine has a molecular weight of 446.65 g/mol, XLogP of 8.98, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(4-nonylphenyl)-2-(4-pentylphenyl)pyrimidine is sourced from PubChem (CID 70492698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).