5-decyl-2-[6-(4-propylcyclohexyl)-3-pyridinyl]pyrimidine

C28H43N3 — CID 139626585

IUPAC5-decyl-2-[6-(4-propylcyclohexyl)-3-pyridinyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(C3CCC(CCC)CC3)nc2)nc1
InChIInChI=1S/C28H43N3/c1-3-5-6-7-8-9-10-11-13-24-20-30-28(31-21-24)26-18-19-27(29-22-26)25-16-14-23(12-4-2)15-17-25/h18-23,25H,3-17H2,1-2H3
InChIKeyBKENIQWTISNBET-UHFFFAOYSA-N
MW421.67 g/mol
LogP8.30
Rot. Bonds13

About 5-decyl-2-[6-(4-propylcyclohexyl)-3-pyridinyl]pyrimidine

5-decyl-2-[6-(4-propylcyclohexyl)-3-pyridinyl]pyrimidine (PubChem CID 139626585) has the molecular formula C28H43N3 and a molecular weight of 421.67 g/mol. Its IUPAC name is 5-decyl-2-[6-(4-propylcyclohexyl)-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name5-decyl-2-[6-(4-propylcyclohexyl)-3-pyridinyl]pyrimidine
PubChem CID139626585
Molecular FormulaC28H43N3
Molecular Weight421.67 g/mol
Exact Mass421.35
IUPAC Name5-decyl-2-[6-(4-propylcyclohexyl)-3-pyridinyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(C3CCC(CCC)CC3)nc2)nc1
InChIInChI=1S/C28H43N3/c1-3-5-6-7-8-9-10-11-13-24-20-30-28(31-21-24)26-18-19-27(29-22-26)25-16-14-23(12-4-2)15-17-25/h18-23,25H,3-17H2,1-2H3
InChIKeyBKENIQWTISNBET-UHFFFAOYSA-N
XLogP8.30
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 58.30
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-(4-hexylphenyl)-2-(4-octylcyclohexyl)pyridine
CID 19858862
5-pentyl-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839743
5-heptoxy-2-[6-(4-pentylcyclohexyl)-3-pyridinyl]pyrimidine
CID 139603840
5-heptyl-2-[4-(4-heptylcyclohexyl)cyclohexyl]pyridine;5-heptyl-2-[4-(4-hexylcyclohexyl)cyclohexyl]pyridine
CID 70426657
5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839661
2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine
CID 54214965
5-(4-ethylphenyl)-2-(4-heptylcyclohexyl)pyridine
CID 19859212
5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine
CID 54448604
2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine
CID 21271038
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955
2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016

Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-[6-(4-propylcyclohexyl)-3-pyridinyl]pyrimidine?
The IUPAC name of 5-decyl-2-[6-(4-propylcyclohexyl)-3-pyridinyl]pyrimidine (CID 139626585) is 5-decyl-2-[6-(4-propylcyclohexyl)-3-pyridinyl]pyrimidine.
What is the SMILES notation for 5-decyl-2-[6-(4-propylcyclohexyl)-3-pyridinyl]pyrimidine?
The canonical SMILES for 5-decyl-2-[6-(4-propylcyclohexyl)-3-pyridinyl]pyrimidine is CCCCCCCCCCc1cnc(-c2ccc(C3CCC(CCC)CC3)nc2)nc1.
What is the InChIKey of 5-decyl-2-[6-(4-propylcyclohexyl)-3-pyridinyl]pyrimidine?
The InChIKey is BKENIQWTISNBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3/c1-3-5-6-7-8-9-10-11-13-24-20-30-28(31-21-24)26-18-19-27(29-22-26)25-16-14-23(12-4-2)15-17-25/h18-23,25H,3-17H2,1-2H3.
What are the key properties of 5-decyl-2-[6-(4-propylcyclohexyl)-3-pyridinyl]pyrimidine?
5-decyl-2-[6-(4-propylcyclohexyl)-3-pyridinyl]pyrimidine has a molecular weight of 421.67 g/mol, XLogP of 8.30, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-[6-(4-propylcyclohexyl)-3-pyridinyl]pyrimidine is sourced from PubChem (CID 139626585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).