1-hexadecyl-2H-pyrimidine

C20H38N2 — CID 139947921

IUPAC1-hexadecyl-2H-pyrimidine
SMILESCCCCCCCCCCCCCCCCN1C=CC=NC1
InChIInChI=1S/C20H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-21-20-22/h16-17,19H,2-15,18,20H2,1H3
InChIKeyASYNYEXBIPKHMG-UHFFFAOYSA-N
MW306.54 g/mol
LogP6.33
Rot. Bonds15

About 1-hexadecyl-2H-pyrimidine

1-hexadecyl-2H-pyrimidine (PubChem CID 139947921) has the molecular formula C20H38N2 and a molecular weight of 306.54 g/mol. Its IUPAC name is 1-hexadecyl-2H-pyrimidine.

Molecular Properties

Compound Name1-hexadecyl-2H-pyrimidine
PubChem CID139947921
Molecular FormulaC20H38N2
Molecular Weight306.54 g/mol
Exact Mass306.30
IUPAC Name1-hexadecyl-2H-pyrimidine
SMILESCCCCCCCCCCCCCCCCN1C=CC=NC1
InChIInChI=1S/C20H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-21-20-22/h16-17,19H,2-15,18,20H2,1H3
InChIKeyASYNYEXBIPKHMG-UHFFFAOYSA-N
XLogP6.33
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.54
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-2H-pyrimidine?
The IUPAC name of 1-hexadecyl-2H-pyrimidine (CID 139947921) is 1-hexadecyl-2H-pyrimidine.
What is the SMILES notation for 1-hexadecyl-2H-pyrimidine?
The canonical SMILES for 1-hexadecyl-2H-pyrimidine is CCCCCCCCCCCCCCCCN1C=CC=NC1.
What is the InChIKey of 1-hexadecyl-2H-pyrimidine?
The InChIKey is ASYNYEXBIPKHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-21-20-22/h16-17,19H,2-15,18,20H2,1H3.
What are the key properties of 1-hexadecyl-2H-pyrimidine?
1-hexadecyl-2H-pyrimidine has a molecular weight of 306.54 g/mol, XLogP of 6.33, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-2H-pyrimidine is sourced from PubChem (CID 139947921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).