5-heptyl-2-[6-[4-(4-methylpentyl)phenyl]-3-pyridinyl]pyrimidine

C28H37N3 — CID 139603867

IUPAC5-heptyl-2-[6-[4-(4-methylpentyl)phenyl]-3-pyridinyl]pyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(-c3ccc(CCCC(C)C)cc3)nc2)nc1
InChIInChI=1S/C28H37N3/c1-4-5-6-7-8-11-24-19-30-28(31-20-24)26-17-18-27(29-21-26)25-15-13-23(14-16-25)12-9-10-22(2)3/h13-22H,4-12H2,1-3H3
InChIKeyIXNVLQXCLIJIFJ-UHFFFAOYSA-N
MW415.63 g/mol
LogP7.70
Rot. Bonds12

About 5-heptyl-2-[6-[4-(4-methylpentyl)phenyl]-3-pyridinyl]pyrimidine

5-heptyl-2-[6-[4-(4-methylpentyl)phenyl]-3-pyridinyl]pyrimidine (PubChem CID 139603867) has the molecular formula C28H37N3 and a molecular weight of 415.63 g/mol. Its IUPAC name is 5-heptyl-2-[6-[4-(4-methylpentyl)phenyl]-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name5-heptyl-2-[6-[4-(4-methylpentyl)phenyl]-3-pyridinyl]pyrimidine
PubChem CID139603867
Molecular FormulaC28H37N3
Molecular Weight415.63 g/mol
Exact Mass415.30
IUPAC Name5-heptyl-2-[6-[4-(4-methylpentyl)phenyl]-3-pyridinyl]pyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(-c3ccc(CCCC(C)C)cc3)nc2)nc1
InChIInChI=1S/C28H37N3/c1-4-5-6-7-8-11-24-19-30-28(31-20-24)26-17-18-27(29-21-26)25-15-13-23(14-16-25)12-9-10-22(2)3/h13-22H,4-12H2,1-3H3
InChIKeyIXNVLQXCLIJIFJ-UHFFFAOYSA-N
XLogP7.70
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.63
LogP ≤ 57.70
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-[6-[4-(4-methylpentyl)phenyl]-3-pyridinyl]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

2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine
CID 86172683
5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine
CID 139626602
2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine
CID 86172659
5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine
CID 139626601
2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine
CID 139803505
5-(9-methyldecyl)-2-(4-undecylphenyl)pyrimidine
CID 139803494
5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine
CID 139601503
2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine
CID 139803492
5-heptyl-2-[4-(5-nonyl-2-pyridinyl)phenyl]pyrimidine
CID 139621543
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

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-2-[6-[4-(4-methylpentyl)phenyl]-3-pyridinyl]pyrimidine?
The IUPAC name of 5-heptyl-2-[6-[4-(4-methylpentyl)phenyl]-3-pyridinyl]pyrimidine (CID 139603867) is 5-heptyl-2-[6-[4-(4-methylpentyl)phenyl]-3-pyridinyl]pyrimidine.
What is the SMILES notation for 5-heptyl-2-[6-[4-(4-methylpentyl)phenyl]-3-pyridinyl]pyrimidine?
The canonical SMILES for 5-heptyl-2-[6-[4-(4-methylpentyl)phenyl]-3-pyridinyl]pyrimidine is CCCCCCCc1cnc(-c2ccc(-c3ccc(CCCC(C)C)cc3)nc2)nc1.
What is the InChIKey of 5-heptyl-2-[6-[4-(4-methylpentyl)phenyl]-3-pyridinyl]pyrimidine?
The InChIKey is IXNVLQXCLIJIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3/c1-4-5-6-7-8-11-24-19-30-28(31-20-24)26-17-18-27(29-21-26)25-15-13-23(14-16-25)12-9-10-22(2)3/h13-22H,4-12H2,1-3H3.
What are the key properties of 5-heptyl-2-[6-[4-(4-methylpentyl)phenyl]-3-pyridinyl]pyrimidine?
5-heptyl-2-[6-[4-(4-methylpentyl)phenyl]-3-pyridinyl]pyrimidine has a molecular weight of 415.63 g/mol, XLogP of 7.70, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-2-[6-[4-(4-methylpentyl)phenyl]-3-pyridinyl]pyrimidine is sourced from PubChem (CID 139603867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).