2-(azepan-1-yl)-5-pentyl-1H-pyrimidine-4,6-dione

C15H25N3O2 — CID 71397473

IUPAC2-(azepan-1-yl)-5-pentyl-1H-pyrimidine-4,6-dione
SMILESCCCCCC1C(=O)N=C(N2CCCCCC2)NC1=O
InChIInChI=1S/C15H25N3O2/c1-2-3-6-9-12-13(19)16-15(17-14(12)20)18-10-7-4-5-8-11-18/h12H,2-11H2,1H3,(H,16,17,19,20)
InChIKeyYHRMDJVWAQQWNU-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.07
Rot. Bonds4

About 2-(azepan-1-yl)-5-pentyl-1H-pyrimidine-4,6-dione

2-(azepan-1-yl)-5-pentyl-1H-pyrimidine-4,6-dione (PubChem CID 71397473) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-pentyl-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-pentyl-1H-pyrimidine-4,6-dione
PubChem CID71397473
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name2-(azepan-1-yl)-5-pentyl-1H-pyrimidine-4,6-dione
SMILESCCCCCC1C(=O)N=C(N2CCCCCC2)NC1=O
InChIInChI=1S/C15H25N3O2/c1-2-3-6-9-12-13(19)16-15(17-14(12)20)18-10-7-4-5-8-11-18/h12H,2-11H2,1H3,(H,16,17,19,20)
InChIKeyYHRMDJVWAQQWNU-UHFFFAOYSA-N
XLogP2.07
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-pentyl-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(azepan-1-yl)-5-pentyl-1H-pyrimidine-4,6-dione (CID 71397473) is 2-(azepan-1-yl)-5-pentyl-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(azepan-1-yl)-5-pentyl-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(azepan-1-yl)-5-pentyl-1H-pyrimidine-4,6-dione is CCCCCC1C(=O)N=C(N2CCCCCC2)NC1=O.
What is the InChIKey of 2-(azepan-1-yl)-5-pentyl-1H-pyrimidine-4,6-dione?
The InChIKey is YHRMDJVWAQQWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-2-3-6-9-12-13(19)16-15(17-14(12)20)18-10-7-4-5-8-11-18/h12H,2-11H2,1H3,(H,16,17,19,20).
What are the key properties of 2-(azepan-1-yl)-5-pentyl-1H-pyrimidine-4,6-dione?
2-(azepan-1-yl)-5-pentyl-1H-pyrimidine-4,6-dione has a molecular weight of 279.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-pentyl-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 71397473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).