3-hexyl-4H-pyrimidine

C10H18N2 — CID 67365871

IUPAC3-hexyl-4H-pyrimidine
SMILESCCCCCCN1C=NC=CC1
InChIInChI=1S/C10H18N2/c1-2-3-4-5-8-12-9-6-7-11-10-12/h6-7,10H,2-5,8-9H2,1H3
InChIKeyRSWAQXMGVQGNGZ-UHFFFAOYSA-N
MW166.27 g/mol
LogP2.42
Rot. Bonds5

About 3-hexyl-4H-pyrimidine

3-hexyl-4H-pyrimidine (PubChem CID 67365871) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 3-hexyl-4H-pyrimidine.

Molecular Properties

Compound Name3-hexyl-4H-pyrimidine
PubChem CID67365871
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name3-hexyl-4H-pyrimidine
SMILESCCCCCCN1C=NC=CC1
InChIInChI=1S/C10H18N2/c1-2-3-4-5-8-12-9-6-7-11-10-12/h6-7,10H,2-5,8-9H2,1H3
InChIKeyRSWAQXMGVQGNGZ-UHFFFAOYSA-N
XLogP2.42
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 52.42
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-pentyl-2H-pyrazine
CID 53445978
1-octyl-2H-pyridine;hydrochloride
CID 69369892
1-hexyl-2H-pyridine;hydrochloride
CID 141192021
1-heptyl-4,5-dihydroimidazole
CID 19733963
1-pentadecyl-3-tridecyl-2H-imidazole
CID 69396629
1-hexadecyl-3-octadecyl-2H-imidazole
CID 68970156
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-hexyl-3-nonadecyl-2H-imidazole
CID 69396204
1-octyl-3-undecyl-2H-imidazole
CID 69389433
1,3-di(nonyl)-2H-imidazole
CID 69395396

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4H-pyrimidine?
The IUPAC name of 3-hexyl-4H-pyrimidine (CID 67365871) is 3-hexyl-4H-pyrimidine.
What is the SMILES notation for 3-hexyl-4H-pyrimidine?
The canonical SMILES for 3-hexyl-4H-pyrimidine is CCCCCCN1C=NC=CC1.
What is the InChIKey of 3-hexyl-4H-pyrimidine?
The InChIKey is RSWAQXMGVQGNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-2-3-4-5-8-12-9-6-7-11-10-12/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of 3-hexyl-4H-pyrimidine?
3-hexyl-4H-pyrimidine has a molecular weight of 166.27 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4H-pyrimidine is sourced from PubChem (CID 67365871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).