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

C27H35N3 — CID 139621561

IUPAC5-heptyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(-c3ccc(CCCCC)cn3)cc2)nc1
InChIInChI=1S/C27H35N3/c1-3-5-7-8-10-12-23-20-29-27(30-21-23)25-16-14-24(15-17-25)26-18-13-22(19-28-26)11-9-6-4-2/h13-21H,3-12H2,1-2H3
InChIKeyYFUPOBDBOTWJQK-UHFFFAOYSA-N
MW401.60 g/mol
LogP7.45
Rot. Bonds12

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

5-heptyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine (PubChem CID 139621561) has the molecular formula C27H35N3 and a molecular weight of 401.60 g/mol. Its IUPAC name is 5-heptyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-heptyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine
PubChem CID139621561
Molecular FormulaC27H35N3
Molecular Weight401.60 g/mol
Exact Mass401.28
IUPAC Name5-heptyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(-c3ccc(CCCCC)cn3)cc2)nc1
InChIInChI=1S/C27H35N3/c1-3-5-7-8-10-12-23-20-29-27(30-21-23)25-16-14-24(15-17-25)26-18-13-22(19-28-26)11-9-6-4-2/h13-21H,3-12H2,1-2H3
InChIKeyYFUPOBDBOTWJQK-UHFFFAOYSA-N
XLogP7.45
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-heptyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]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-nonyl-2-pyridinyl)phenyl]pyrimidine
CID 139621543
5-pentyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine
CID 139621534
5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine
CID 139626602
2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine
CID 86172683
2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine
CID 86172659
2-[4-(5-heptyl-2-pyridinyl)phenyl]-5-(8-methoxyoctyl)pyrimidine
CID 139621555
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
5-hexyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyridine
CID 19841812
2-(4-hexylphenyl)-5-[2-(4-pentylphenyl)ethyl]pyridine
CID 19841822

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine?
The IUPAC name of 5-heptyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine (CID 139621561) is 5-heptyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine.
What is the SMILES notation for 5-heptyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine?
The canonical SMILES for 5-heptyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine is CCCCCCCc1cnc(-c2ccc(-c3ccc(CCCCC)cn3)cc2)nc1.
What is the InChIKey of 5-heptyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine?
The InChIKey is YFUPOBDBOTWJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3/c1-3-5-7-8-10-12-23-20-29-27(30-21-23)25-16-14-24(15-17-25)26-18-13-22(19-28-26)11-9-6-4-2/h13-21H,3-12H2,1-2H3.
What are the key properties of 5-heptyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine?
5-heptyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine has a molecular weight of 401.60 g/mol, XLogP of 7.45, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine is sourced from PubChem (CID 139621561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).