5-decyl-2-[4-(4-phenylpentyl)phenyl]pyrimidine

C31H42N2 — CID 23361519

IUPAC5-decyl-2-[4-(4-phenylpentyl)phenyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(CCCC(C)c3ccccc3)cc2)nc1
InChIInChI=1S/C31H42N2/c1-3-4-5-6-7-8-9-11-16-28-24-32-31(33-25-28)30-22-20-27(21-23-30)17-14-15-26(2)29-18-12-10-13-19-29/h10,12-13,18-26H,3-9,11,14-17H2,1-2H3
InChIKeyTWJRDEDARGNSOA-UHFFFAOYSA-N
MW442.69 g/mol
LogP8.95
Rot. Bonds15

About 5-decyl-2-[4-(4-phenylpentyl)phenyl]pyrimidine

5-decyl-2-[4-(4-phenylpentyl)phenyl]pyrimidine (PubChem CID 23361519) has the molecular formula C31H42N2 and a molecular weight of 442.69 g/mol. Its IUPAC name is 5-decyl-2-[4-(4-phenylpentyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-decyl-2-[4-(4-phenylpentyl)phenyl]pyrimidine
PubChem CID23361519
Molecular FormulaC31H42N2
Molecular Weight442.69 g/mol
Exact Mass442.33
IUPAC Name5-decyl-2-[4-(4-phenylpentyl)phenyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(CCCC(C)c3ccccc3)cc2)nc1
InChIInChI=1S/C31H42N2/c1-3-4-5-6-7-8-9-11-16-28-24-32-31(33-25-28)30-22-20-27(21-23-30)17-14-15-26(2)29-18-12-10-13-19-29/h10,12-13,18-26H,3-9,11,14-17H2,1-2H3
InChIKeyTWJRDEDARGNSOA-UHFFFAOYSA-N
XLogP8.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 58.95
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-[4-(4-fluoropentyl)phenyl]-5-nonylpyrimidine
CID 139691675
2-[4-(4-fluoropentyl)phenyl]-5-octylpyrimidine
CID 139691673
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-hexylphenyl)-5-(9-methyldecyl)pyrimidine
CID 139803492
5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine
CID 139626601
2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine
CID 139803505

Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-[4-(4-phenylpentyl)phenyl]pyrimidine?
The IUPAC name of 5-decyl-2-[4-(4-phenylpentyl)phenyl]pyrimidine (CID 23361519) is 5-decyl-2-[4-(4-phenylpentyl)phenyl]pyrimidine.
What is the SMILES notation for 5-decyl-2-[4-(4-phenylpentyl)phenyl]pyrimidine?
The canonical SMILES for 5-decyl-2-[4-(4-phenylpentyl)phenyl]pyrimidine is CCCCCCCCCCc1cnc(-c2ccc(CCCC(C)c3ccccc3)cc2)nc1.
What is the InChIKey of 5-decyl-2-[4-(4-phenylpentyl)phenyl]pyrimidine?
The InChIKey is TWJRDEDARGNSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2/c1-3-4-5-6-7-8-9-11-16-28-24-32-31(33-25-28)30-22-20-27(21-23-30)17-14-15-26(2)29-18-12-10-13-19-29/h10,12-13,18-26H,3-9,11,14-17H2,1-2H3.
What are the key properties of 5-decyl-2-[4-(4-phenylpentyl)phenyl]pyrimidine?
5-decyl-2-[4-(4-phenylpentyl)phenyl]pyrimidine has a molecular weight of 442.69 g/mol, XLogP of 8.95, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-[4-(4-phenylpentyl)phenyl]pyrimidine is sourced from PubChem (CID 23361519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).