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

C10H15N3O2 — CID 3045891

IUPAC2-(azepan-1-yl)-1H-pyrimidine-4,6-dione
SMILESO=C1CC(=O)NC(N2CCCCCC2)=N1
InChIInChI=1S/C10H15N3O2/c14-8-7-9(15)12-10(11-8)13-5-3-1-2-4-6-13/h1-7H2,(H,11,12,14,15)
InChIKeyIJOREYLIDYPKAV-UHFFFAOYSA-N
MW209.25 g/mol
LogP0.26
Rot. Bonds

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

2-(azepan-1-yl)-1H-pyrimidine-4,6-dione (PubChem CID 3045891) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(azepan-1-yl)-1H-pyrimidine-4,6-dione
PubChem CID3045891
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name2-(azepan-1-yl)-1H-pyrimidine-4,6-dione
SMILESO=C1CC(=O)NC(N2CCCCCC2)=N1
InChIInChI=1S/C10H15N3O2/c14-8-7-9(15)12-10(11-8)13-5-3-1-2-4-6-13/h1-7H2,(H,11,12,14,15)
InChIKeyIJOREYLIDYPKAV-UHFFFAOYSA-N
XLogP0.26
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,6(1H,5H)-Pyrimidinedione, 2-piperidino-
CID 3045889
2-(azepan-1-yl)-4,5-dihydro-1H-pyrimidin-6-one
CID 13398175
2-(Azepan-1-yl)-5-butylpyrimidine-4,6(1H,5H)-dione
CID 71397474
2-(Azepan-1-yl)-5-propylpyrimidine-4,6(1H,5H)-dione
CID 71397475
2-(Azepan-1-yl)-5-ethylpyrimidine-4,6(1H,5H)-dione
CID 71397476
2-(Azepan-1-yl)-5-methylpyrimidine-4,6(1H,5H)-dione
CID 71397477
2-(1,4-diazepan-1-yl)-1H-pyrimidine-4,6-dione
CID 79500875
1-(Azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one;hydroiodide
CID 119112818
1-(Azepan-1-yl)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propan-1-one
CID 119112819

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(azepan-1-yl)-1H-pyrimidine-4,6-dione (CID 3045891) is 2-(azepan-1-yl)-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(azepan-1-yl)-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(azepan-1-yl)-1H-pyrimidine-4,6-dione is O=C1CC(=O)NC(N2CCCCCC2)=N1.
What is the InChIKey of 2-(azepan-1-yl)-1H-pyrimidine-4,6-dione?
The InChIKey is IJOREYLIDYPKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c14-8-7-9(15)12-10(11-8)13-5-3-1-2-4-6-13/h1-7H2,(H,11,12,14,15).
What are the key properties of 2-(azepan-1-yl)-1H-pyrimidine-4,6-dione?
2-(azepan-1-yl)-1H-pyrimidine-4,6-dione has a molecular weight of 209.25 g/mol, XLogP of 0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 3045891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).