1-[(Z)-octadec-9-enyl]-2H-pyrimidine

C22H40N2 — CID 139947941

IUPAC1-[(Z)-octadec-9-enyl]-2H-pyrimidine
SMILESCCCCCCCC/C=C\CCCCCCCCN1C=CC=NC1
InChIInChI=1S/C22H40N2/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/h9-10,18-19,21H,2-8,11-17,20,22H2,1H3/b10-9-
InChIKeyRKSRQNZOAZEAFW-KTKRTIGZSA-N
MW332.58 g/mol
LogP6.88
Rot. Bonds16

About 1-[(Z)-octadec-9-enyl]-2H-pyrimidine

1-[(Z)-octadec-9-enyl]-2H-pyrimidine (PubChem CID 139947941) has the molecular formula C22H40N2 and a molecular weight of 332.58 g/mol. Its IUPAC name is 1-[(Z)-octadec-9-enyl]-2H-pyrimidine.

Molecular Properties

Compound Name1-[(Z)-octadec-9-enyl]-2H-pyrimidine
PubChem CID139947941
Molecular FormulaC22H40N2
Molecular Weight332.58 g/mol
Exact Mass332.32
IUPAC Name1-[(Z)-octadec-9-enyl]-2H-pyrimidine
SMILESCCCCCCCC/C=C\CCCCCCCCN1C=CC=NC1
InChIInChI=1S/C22H40N2/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/h9-10,18-19,21H,2-8,11-17,20,22H2,1H3/b10-9-
InChIKeyRKSRQNZOAZEAFW-KTKRTIGZSA-N
XLogP6.88
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.58
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cetyl pyrimidine
CID 139947921
10-Pentadecylpyrimido[1,2-a]azepine
CID 66808180
1,3-dioctyl-2H-pyrimidin-3-ium
CID 68982087
1-hexyl-3-octyl-2H-pyrimidin-3-ium
CID 68982535
1-[(Z)-octadec-9-enyl]-2H-pyrazine
CID 70017789
1-tetradecan-6-yl-2H-pyrimidine
CID 129301923
1-octyl-2H-pyrimidine
CID 139947910
1-tetradecyl-2H-pyrimidine
CID 139947911
1-decyl-2H-pyrimidine
CID 139947931
1-octadecyl-2H-pyrimidine
CID 139947939
1-dodecyl-2H-pyrimidine
CID 139947942
ethane;N-methyl-N-[[(Z)-[(E)-pent-2-enylidene]amino]methyl]heptan-2-amine
CID 141876896

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-octadec-9-enyl]-2H-pyrimidine?
The IUPAC name of 1-[(Z)-octadec-9-enyl]-2H-pyrimidine (CID 139947941) is 1-[(Z)-octadec-9-enyl]-2H-pyrimidine.
What is the SMILES notation for 1-[(Z)-octadec-9-enyl]-2H-pyrimidine?
The canonical SMILES for 1-[(Z)-octadec-9-enyl]-2H-pyrimidine is CCCCCCCC/C=C\CCCCCCCCN1C=CC=NC1.
What is the InChIKey of 1-[(Z)-octadec-9-enyl]-2H-pyrimidine?
The InChIKey is RKSRQNZOAZEAFW-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H40N2/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/h9-10,18-19,21H,2-8,11-17,20,22H2,1H3/b10-9-.
What are the key properties of 1-[(Z)-octadec-9-enyl]-2H-pyrimidine?
1-[(Z)-octadec-9-enyl]-2H-pyrimidine has a molecular weight of 332.58 g/mol, XLogP of 6.88, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-octadec-9-enyl]-2H-pyrimidine is sourced from PubChem (CID 139947941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).