3-[2-(2-hydroxyethoxy)ethyl]-5-nitro-1-propylpyrimidine-2,4-dione

C11H17N3O6 — CID 63798902

IUPAC3-[2-(2-hydroxyethoxy)ethyl]-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1cc([N+](=O)[O-])c(=O)n(CCOCCO)c1=O
InChIInChI=1S/C11H17N3O6/c1-2-3-12-8-9(14(18)19)10(16)13(11(12)17)4-6-20-7-5-15/h8,15H,2-7H2,1H3
InChIKeySYBYBDIQXLSZBB-UHFFFAOYSA-N
MW287.27 g/mol
LogP-0.66
Rot. Bonds8

About 3-[2-(2-hydroxyethoxy)ethyl]-5-nitro-1-propylpyrimidine-2,4-dione

3-[2-(2-hydroxyethoxy)ethyl]-5-nitro-1-propylpyrimidine-2,4-dione (PubChem CID 63798902) has the molecular formula C11H17N3O6 and a molecular weight of 287.27 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethoxy)ethyl]-5-nitro-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(2-hydroxyethoxy)ethyl]-5-nitro-1-propylpyrimidine-2,4-dione
PubChem CID63798902
Molecular FormulaC11H17N3O6
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name3-[2-(2-hydroxyethoxy)ethyl]-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1cc([N+](=O)[O-])c(=O)n(CCOCCO)c1=O
InChIInChI=1S/C11H17N3O6/c1-2-3-12-8-9(14(18)19)10(16)13(11(12)17)4-6-20-7-5-15/h8,15H,2-7H2,1H3
InChIKeySYBYBDIQXLSZBB-UHFFFAOYSA-N
XLogP-0.66
TPSA116.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxyethoxy)ethyl]-5-nitro-1-propylpyrimidine-2,4-dione?
The IUPAC name of 3-[2-(2-hydroxyethoxy)ethyl]-5-nitro-1-propylpyrimidine-2,4-dione (CID 63798902) is 3-[2-(2-hydroxyethoxy)ethyl]-5-nitro-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-(2-hydroxyethoxy)ethyl]-5-nitro-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 3-[2-(2-hydroxyethoxy)ethyl]-5-nitro-1-propylpyrimidine-2,4-dione is CCCn1cc([N+](=O)[O-])c(=O)n(CCOCCO)c1=O.
What is the InChIKey of 3-[2-(2-hydroxyethoxy)ethyl]-5-nitro-1-propylpyrimidine-2,4-dione?
The InChIKey is SYBYBDIQXLSZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O6/c1-2-3-12-8-9(14(18)19)10(16)13(11(12)17)4-6-20-7-5-15/h8,15H,2-7H2,1H3.
What are the key properties of 3-[2-(2-hydroxyethoxy)ethyl]-5-nitro-1-propylpyrimidine-2,4-dione?
3-[2-(2-hydroxyethoxy)ethyl]-5-nitro-1-propylpyrimidine-2,4-dione has a molecular weight of 287.27 g/mol, XLogP of -0.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxyethoxy)ethyl]-5-nitro-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 63798902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).