1-octyl-2H-pyrimidine

C12H22N2 — CID 139947910

IUPAC1-octyl-2H-pyrimidine
SMILESCCCCCCCCN1C=CC=NC1
InChIInChI=1S/C12H22N2/c1-2-3-4-5-6-7-10-14-11-8-9-13-12-14/h8-9,11H,2-7,10,12H2,1H3
InChIKeyOFOZZCKQPPHBKF-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.20
Rot. Bonds7

About 1-octyl-2H-pyrimidine

1-octyl-2H-pyrimidine (PubChem CID 139947910) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-octyl-2H-pyrimidine.

Molecular Properties

Compound Name1-octyl-2H-pyrimidine
PubChem CID139947910
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name1-octyl-2H-pyrimidine
SMILESCCCCCCCCN1C=CC=NC1
InChIInChI=1S/C12H22N2/c1-2-3-4-5-6-7-10-14-11-8-9-13-12-14/h8-9,11H,2-7,10,12H2,1H3
InChIKeyOFOZZCKQPPHBKF-UHFFFAOYSA-N
XLogP3.20
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.20
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

1-(4-bromobutyl)-2H-pyrimidine
CID 150331641
2-(2H-pyrimidin-1-yl)ethanethiol
CID 134822631
1-pentadecyl-3-tridecyl-2H-imidazole
CID 69396629
1-hexadecyl-3-octadecyl-2H-imidazole
CID 68970156
1-octyl-3-undecyl-2H-imidazole
CID 69389433
1-hexyl-3-nonadecyl-2H-imidazole
CID 69396204
1-heptyl-3-nonyl-2H-imidazole
CID 69393199
1-nonyl-3-undecyl-2H-imidazole
CID 69391482
1-dodecyl-3-octadecyl-2H-imidazole
CID 68899578
1,3-di(nonyl)-2H-imidazole
CID 69395396
1-hexyl-3-octadecyl-2H-imidazole
CID 68966514
1-octyl-2H-pyridine;hydrochloride
CID 69369892

Frequently Asked Questions

What is the IUPAC name of 1-octyl-2H-pyrimidine?
The IUPAC name of 1-octyl-2H-pyrimidine (CID 139947910) is 1-octyl-2H-pyrimidine.
What is the SMILES notation for 1-octyl-2H-pyrimidine?
The canonical SMILES for 1-octyl-2H-pyrimidine is CCCCCCCCN1C=CC=NC1.
What is the InChIKey of 1-octyl-2H-pyrimidine?
The InChIKey is OFOZZCKQPPHBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-2-3-4-5-6-7-10-14-11-8-9-13-12-14/h8-9,11H,2-7,10,12H2,1H3.
What are the key properties of 1-octyl-2H-pyrimidine?
1-octyl-2H-pyrimidine has a molecular weight of 194.32 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-2H-pyrimidine is sourced from PubChem (CID 139947910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).