2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine

C25H31N3 — CID 86172659

IUPAC2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine
SMILESCCCCCCc1cnc(-c2ccc(-c3ccc(CCCC)cc3)nc2)nc1
InChIInChI=1S/C25H31N3/c1-3-5-7-8-10-21-17-27-25(28-18-21)23-15-16-24(26-19-23)22-13-11-20(12-14-22)9-6-4-2/h11-19H,3-10H2,1-2H3
InChIKeyPCMKEAOXBZUPIE-UHFFFAOYSA-N
MW373.54 g/mol
LogP6.67
Rot. Bonds10

About 2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine

2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine (PubChem CID 86172659) has the molecular formula C25H31N3 and a molecular weight of 373.54 g/mol. Its IUPAC name is 2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine.

Molecular Properties

Compound Name2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine
PubChem CID86172659
Molecular FormulaC25H31N3
Molecular Weight373.54 g/mol
Exact Mass373.25
IUPAC Name2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine
SMILESCCCCCCc1cnc(-c2ccc(-c3ccc(CCCC)cc3)nc2)nc1
InChIInChI=1S/C25H31N3/c1-3-5-7-8-10-21-17-27-25(28-18-21)23-15-16-24(26-19-23)22-13-11-20(12-14-22)9-6-4-2/h11-19H,3-10H2,1-2H3
InChIKeyPCMKEAOXBZUPIE-UHFFFAOYSA-N
XLogP6.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine
CID 86172683
5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine
CID 139626602
5-octyl-2-[4-(5-octyl-2-pyridinyl)phenyl]pyrimidine
CID 139621541
5-decyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine
CID 139626597
5-decyl-2-[4-(5-heptyl-2-pyridinyl)phenyl]pyrimidine
CID 139621535
5-heptyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine
CID 139621561
5-heptyl-2-[4-(5-nonyl-2-pyridinyl)phenyl]pyrimidine
CID 139621543
5-heptyl-2-[6-[4-(4-methylpentyl)phenyl]-3-pyridinyl]pyrimidine
CID 139603867
5-pentyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine
CID 139621534
5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
CID 139839622
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
2-(4-hexylphenyl)-5-[2-(4-pentylphenyl)ethyl]pyridine
CID 19841822

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine?
The IUPAC name of 2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine (CID 86172659) is 2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine.
What is the SMILES notation for 2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine?
The canonical SMILES for 2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine is CCCCCCc1cnc(-c2ccc(-c3ccc(CCCC)cc3)nc2)nc1.
What is the InChIKey of 2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine?
The InChIKey is PCMKEAOXBZUPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3/c1-3-5-7-8-10-21-17-27-25(28-18-21)23-15-16-24(26-19-23)22-13-11-20(12-14-22)9-6-4-2/h11-19H,3-10H2,1-2H3.
What are the key properties of 2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine?
2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine has a molecular weight of 373.54 g/mol, XLogP of 6.67, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine is sourced from PubChem (CID 86172659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).