1-octadecyl-2H-pyrimidine

C22H42N2 — CID 139947939

IUPAC1-octadecyl-2H-pyrimidine
SMILESCCCCCCCCCCCCCCCCCCN1C=CC=NC1
InChIInChI=1S/C22H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-23-22-24/h18-19,21H,2-17,20,22H2,1H3
InChIKeyWHGXPOFMNMPPCO-UHFFFAOYSA-N
MW334.59 g/mol
LogP7.11
Rot. Bonds17

About 1-octadecyl-2H-pyrimidine

1-octadecyl-2H-pyrimidine (PubChem CID 139947939) has the molecular formula C22H42N2 and a molecular weight of 334.59 g/mol. Its IUPAC name is 1-octadecyl-2H-pyrimidine.

Molecular Properties

Compound Name1-octadecyl-2H-pyrimidine
PubChem CID139947939
Molecular FormulaC22H42N2
Molecular Weight334.59 g/mol
Exact Mass334.33
IUPAC Name1-octadecyl-2H-pyrimidine
SMILESCCCCCCCCCCCCCCCCCCN1C=CC=NC1
InChIInChI=1S/C22H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-23-22-24/h18-19,21H,2-17,20,22H2,1H3
InChIKeyWHGXPOFMNMPPCO-UHFFFAOYSA-N
XLogP7.11
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.59
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-octadecyl-2H-pyrimidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-octadecyl-2H-pyrimidine?
The IUPAC name of 1-octadecyl-2H-pyrimidine (CID 139947939) is 1-octadecyl-2H-pyrimidine.
What is the SMILES notation for 1-octadecyl-2H-pyrimidine?
The canonical SMILES for 1-octadecyl-2H-pyrimidine is CCCCCCCCCCCCCCCCCCN1C=CC=NC1.
What is the InChIKey of 1-octadecyl-2H-pyrimidine?
The InChIKey is WHGXPOFMNMPPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-23-22-24/h18-19,21H,2-17,20,22H2,1H3.
What are the key properties of 1-octadecyl-2H-pyrimidine?
1-octadecyl-2H-pyrimidine has a molecular weight of 334.59 g/mol, XLogP of 7.11, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-2H-pyrimidine is sourced from PubChem (CID 139947939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).