4-pentyl-1,2,3,4-tetrahydropyrimidine

C9H18N2 — CID 69452783

IUPAC4-pentyl-1,2,3,4-tetrahydropyrimidine
SMILESCCCCCC1C=CNCN1
InChIInChI=1S/C9H18N2/c1-2-3-4-5-9-6-7-10-8-11-9/h6-7,9-11H,2-5,8H2,1H3
InChIKeyOVKYFCYXYQEKLU-UHFFFAOYSA-N
MW154.26 g/mol
LogP1.60
Rot. Bonds4

About 4-pentyl-1,2,3,4-tetrahydropyrimidine

4-pentyl-1,2,3,4-tetrahydropyrimidine (PubChem CID 69452783) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 4-pentyl-1,2,3,4-tetrahydropyrimidine.

Molecular Properties

Compound Name4-pentyl-1,2,3,4-tetrahydropyrimidine
PubChem CID69452783
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name4-pentyl-1,2,3,4-tetrahydropyrimidine
SMILESCCCCCC1C=CNCN1
InChIInChI=1S/C9H18N2/c1-2-3-4-5-9-6-7-10-8-11-9/h6-7,9-11H,2-5,8H2,1H3
InChIKeyOVKYFCYXYQEKLU-UHFFFAOYSA-N
XLogP1.60
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 51.60
H-Bond Donors ≤ 52
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 4-pentyl-1,2,3,4-tetrahydropyrimidine?
The IUPAC name of 4-pentyl-1,2,3,4-tetrahydropyrimidine (CID 69452783) is 4-pentyl-1,2,3,4-tetrahydropyrimidine.
What is the SMILES notation for 4-pentyl-1,2,3,4-tetrahydropyrimidine?
The canonical SMILES for 4-pentyl-1,2,3,4-tetrahydropyrimidine is CCCCCC1C=CNCN1.
What is the InChIKey of 4-pentyl-1,2,3,4-tetrahydropyrimidine?
The InChIKey is OVKYFCYXYQEKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c1-2-3-4-5-9-6-7-10-8-11-9/h6-7,9-11H,2-5,8H2,1H3.
What are the key properties of 4-pentyl-1,2,3,4-tetrahydropyrimidine?
4-pentyl-1,2,3,4-tetrahydropyrimidine has a molecular weight of 154.26 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-1,2,3,4-tetrahydropyrimidine is sourced from PubChem (CID 69452783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).