3-hexadecyl-4H-pyrimidine

C20H38N2 — CID 54541111

IUPAC3-hexadecyl-4H-pyrimidine
SMILESCCCCCCCCCCCCCCCCN1C=NC=CC1
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/h16-17,20H,2-15,18-19H2,1H3
InChIKeyZDGLPYFQCDPNNT-UHFFFAOYSA-N
MW306.54 g/mol
LogP6.33
Rot. Bonds15

About 3-hexadecyl-4H-pyrimidine

3-hexadecyl-4H-pyrimidine (PubChem CID 54541111) has the molecular formula C20H38N2 and a molecular weight of 306.54 g/mol. Its IUPAC name is 3-hexadecyl-4H-pyrimidine.

Molecular Properties

Compound Name3-hexadecyl-4H-pyrimidine
PubChem CID54541111
Molecular FormulaC20H38N2
Molecular Weight306.54 g/mol
Exact Mass306.30
IUPAC Name3-hexadecyl-4H-pyrimidine
SMILESCCCCCCCCCCCCCCCCN1C=NC=CC1
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/h16-17,20H,2-15,18-19H2,1H3
InChIKeyZDGLPYFQCDPNNT-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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Related Compounds

3-decyl-5-fluoro-4H-pyrimidine
CID 53867535
1-Hexadecyl-1-methylimidazol-1-ium
CID 9946027
1-Methyl-1-tetradecylimidazol-1-ium
CID 19779981
1-Decyl-1-dodecylimidazol-1-ium bromide
CID 20242955
1,1-Didodecylimidazol-1-ium
CID 22607011
1,3-dihexyl-4H-pyrimidin-3-ium
CID 23148555
1,3-dioctyl-4H-pyrimidin-3-ium
CID 23148579
3-decyl-4H-pyrimidine
CID 57075425
3-hexyl-1-propyl-4H-pyrimidin-3-ium
CID 66763800
1,1-Dioctylimidazol-1-ium
CID 67283467
1,1-Dihexadecylimidazol-1-ium
CID 67283658
1-Butyl-1-dodecylimidazol-1-ium
CID 67285054

Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-4H-pyrimidine?
The IUPAC name of 3-hexadecyl-4H-pyrimidine (CID 54541111) is 3-hexadecyl-4H-pyrimidine.
What is the SMILES notation for 3-hexadecyl-4H-pyrimidine?
The canonical SMILES for 3-hexadecyl-4H-pyrimidine is CCCCCCCCCCCCCCCCN1C=NC=CC1.
What is the InChIKey of 3-hexadecyl-4H-pyrimidine?
The InChIKey is ZDGLPYFQCDPNNT-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/h16-17,20H,2-15,18-19H2,1H3.
What are the key properties of 3-hexadecyl-4H-pyrimidine?
3-hexadecyl-4H-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 3-hexadecyl-4H-pyrimidine is sourced from PubChem (CID 54541111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).