1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione

C8H12N4O4 — CID 55238448

IUPAC1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione
SMILESCN(C)CCn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C8H12N4O4/c1-10(2)3-4-11-5-6(12(15)16)7(13)9-8(11)14/h5H,3-4H2,1-2H3,(H,9,13,14)
InChIKeyLXSYRLQNYJRQGC-UHFFFAOYSA-N
MW228.21 g/mol
LogP-0.99
Rot. Bonds4

About 1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione

1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione (PubChem CID 55238448) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione
PubChem CID55238448
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione
SMILESCN(C)CCn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C8H12N4O4/c1-10(2)3-4-11-5-6(12(15)16)7(13)9-8(11)14/h5H,3-4H2,1-2H3,(H,9,13,14)
InChIKeyLXSYRLQNYJRQGC-UHFFFAOYSA-N
XLogP-0.99
TPSA101.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione (CID 55238448) is 1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione is CN(C)CCn1cc([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is LXSYRLQNYJRQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-10(2)3-4-11-5-6(12(15)16)7(13)9-8(11)14/h5H,3-4H2,1-2H3,(H,9,13,14).
What are the key properties of 1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione?
1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 228.21 g/mol, XLogP of -0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 55238448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).