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

C12H19N3O2 — CID 71397476

IUPAC2-(azepan-1-yl)-5-ethyl-1H-pyrimidine-4,6-dione
SMILESCCC1C(=O)N=C(N2CCCCCC2)NC1=O
InChIInChI=1S/C12H19N3O2/c1-2-9-10(16)13-12(14-11(9)17)15-7-5-3-4-6-8-15/h9H,2-8H2,1H3,(H,13,14,16,17)
InChIKeyMSNGSJNTHZKXTE-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.90
Rot. Bonds1

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

2-(azepan-1-yl)-5-ethyl-1H-pyrimidine-4,6-dione (PubChem CID 71397476) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-ethyl-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-ethyl-1H-pyrimidine-4,6-dione
PubChem CID71397476
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-(azepan-1-yl)-5-ethyl-1H-pyrimidine-4,6-dione
SMILESCCC1C(=O)N=C(N2CCCCCC2)NC1=O
InChIInChI=1S/C12H19N3O2/c1-2-9-10(16)13-12(14-11(9)17)15-7-5-3-4-6-8-15/h9H,2-8H2,1H3,(H,13,14,16,17)
InChIKeyMSNGSJNTHZKXTE-UHFFFAOYSA-N
XLogP0.90
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.90
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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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-ethyl-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(azepan-1-yl)-5-ethyl-1H-pyrimidine-4,6-dione (CID 71397476) is 2-(azepan-1-yl)-5-ethyl-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(azepan-1-yl)-5-ethyl-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(azepan-1-yl)-5-ethyl-1H-pyrimidine-4,6-dione is CCC1C(=O)N=C(N2CCCCCC2)NC1=O.
What is the InChIKey of 2-(azepan-1-yl)-5-ethyl-1H-pyrimidine-4,6-dione?
The InChIKey is MSNGSJNTHZKXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-2-9-10(16)13-12(14-11(9)17)15-7-5-3-4-6-8-15/h9H,2-8H2,1H3,(H,13,14,16,17).
What are the key properties of 2-(azepan-1-yl)-5-ethyl-1H-pyrimidine-4,6-dione?
2-(azepan-1-yl)-5-ethyl-1H-pyrimidine-4,6-dione has a molecular weight of 237.30 g/mol, XLogP of 0.90, 1 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-ethyl-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 71397476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).