2-[4-(5-heptyl-2-pyridinyl)phenyl]-5-(8-methoxyoctyl)pyrimidine

C31H43N3O — CID 139621555

IUPAC2-[4-(5-heptyl-2-pyridinyl)phenyl]-5-(8-methoxyoctyl)pyrimidine
SMILESCCCCCCCc1ccc(-c2ccc(-c3ncc(CCCCCCCCOC)cn3)cc2)nc1
InChIInChI=1S/C31H43N3O/c1-3-4-5-8-11-14-26-16-21-30(32-23-26)28-17-19-29(20-18-28)31-33-24-27(25-34-31)15-12-9-6-7-10-13-22-35-2/h16-21,23-25H,3-15,22H2,1-2H3
InChIKeyTWCOCFDLZNLCEC-UHFFFAOYSA-N
MW473.71 g/mol
LogP8.25
Rot. Bonds17

About 2-[4-(5-heptyl-2-pyridinyl)phenyl]-5-(8-methoxyoctyl)pyrimidine

2-[4-(5-heptyl-2-pyridinyl)phenyl]-5-(8-methoxyoctyl)pyrimidine (PubChem CID 139621555) has the molecular formula C31H43N3O and a molecular weight of 473.71 g/mol. Its IUPAC name is 2-[4-(5-heptyl-2-pyridinyl)phenyl]-5-(8-methoxyoctyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(5-heptyl-2-pyridinyl)phenyl]-5-(8-methoxyoctyl)pyrimidine
PubChem CID139621555
Molecular FormulaC31H43N3O
Molecular Weight473.71 g/mol
Exact Mass473.34
IUPAC Name2-[4-(5-heptyl-2-pyridinyl)phenyl]-5-(8-methoxyoctyl)pyrimidine
SMILESCCCCCCCc1ccc(-c2ccc(-c3ncc(CCCCCCCCOC)cn3)cc2)nc1
InChIInChI=1S/C31H43N3O/c1-3-4-5-8-11-14-26-16-21-30(32-23-26)28-17-19-29(20-18-28)31-33-24-27(25-34-31)15-12-9-6-7-10-13-22-35-2/h16-21,23-25H,3-15,22H2,1-2H3
InChIKeyTWCOCFDLZNLCEC-UHFFFAOYSA-N
XLogP8.25
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.71
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(5-heptyl-2-pyridinyl)phenyl]-5-(8-methoxyoctyl)pyrimidine 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

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-pentyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine
CID 139621534
2-[4-(6-methoxyhexoxy)phenyl]-5-nonylpyridine
CID 22445683
5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine
CID 139626602
2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine
CID 86172683
5-(6-methoxyhexoxy)-2-(4-octylphenyl)pyridine
CID 22445595
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine
CID 86172659

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-heptyl-2-pyridinyl)phenyl]-5-(8-methoxyoctyl)pyrimidine?
The IUPAC name of 2-[4-(5-heptyl-2-pyridinyl)phenyl]-5-(8-methoxyoctyl)pyrimidine (CID 139621555) is 2-[4-(5-heptyl-2-pyridinyl)phenyl]-5-(8-methoxyoctyl)pyrimidine.
What is the SMILES notation for 2-[4-(5-heptyl-2-pyridinyl)phenyl]-5-(8-methoxyoctyl)pyrimidine?
The canonical SMILES for 2-[4-(5-heptyl-2-pyridinyl)phenyl]-5-(8-methoxyoctyl)pyrimidine is CCCCCCCc1ccc(-c2ccc(-c3ncc(CCCCCCCCOC)cn3)cc2)nc1.
What is the InChIKey of 2-[4-(5-heptyl-2-pyridinyl)phenyl]-5-(8-methoxyoctyl)pyrimidine?
The InChIKey is TWCOCFDLZNLCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O/c1-3-4-5-8-11-14-26-16-21-30(32-23-26)28-17-19-29(20-18-28)31-33-24-27(25-34-31)15-12-9-6-7-10-13-22-35-2/h16-21,23-25H,3-15,22H2,1-2H3.
What are the key properties of 2-[4-(5-heptyl-2-pyridinyl)phenyl]-5-(8-methoxyoctyl)pyrimidine?
2-[4-(5-heptyl-2-pyridinyl)phenyl]-5-(8-methoxyoctyl)pyrimidine has a molecular weight of 473.71 g/mol, XLogP of 8.25, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-heptyl-2-pyridinyl)phenyl]-5-(8-methoxyoctyl)pyrimidine is sourced from PubChem (CID 139621555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).