1-ethyl-3-(2-hydroxypropyl)-5-nitropyrimidine-2,4-dione

C9H13N3O5 — CID 63799076

IUPAC1-ethyl-3-(2-hydroxypropyl)-5-nitropyrimidine-2,4-dione
SMILESCCn1cc([N+](=O)[O-])c(=O)n(CC(C)O)c1=O
InChIInChI=1S/C9H13N3O5/c1-3-10-5-7(12(16)17)8(14)11(9(10)15)4-6(2)13/h5-6,13H,3-4H2,1-2H3
InChIKeyUWABMBYMSFBEON-UHFFFAOYSA-N
MW243.22 g/mol
LogP-0.68
Rot. Bonds4

About 1-ethyl-3-(2-hydroxypropyl)-5-nitropyrimidine-2,4-dione

1-ethyl-3-(2-hydroxypropyl)-5-nitropyrimidine-2,4-dione (PubChem CID 63799076) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxypropyl)-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxypropyl)-5-nitropyrimidine-2,4-dione
PubChem CID63799076
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name1-ethyl-3-(2-hydroxypropyl)-5-nitropyrimidine-2,4-dione
SMILESCCn1cc([N+](=O)[O-])c(=O)n(CC(C)O)c1=O
InChIInChI=1S/C9H13N3O5/c1-3-10-5-7(12(16)17)8(14)11(9(10)15)4-6(2)13/h5-6,13H,3-4H2,1-2H3
InChIKeyUWABMBYMSFBEON-UHFFFAOYSA-N
XLogP-0.68
TPSA107.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-(2-hydroxypropyl)-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

Related Compounds

3-(3-amino-2-hydroxypropyl)-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63800983
1-ethyl-5-nitro-3-propylpyrimidine-2,4-dione
CID 142683821
3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63801499
3-(3-bromopropyl)-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63801501
1-ethyl-3-[2-(2-hydroxyethoxy)ethyl]-5-nitropyrimidine-2,4-dione
CID 63798898
3-[2-(1,3-dioxan-2-yl)ethyl]-1-ethyl-5-nitropyrimidine-2,4-dione
CID 66472937
3-(2-bromoethyl)-5-nitro-1-propylpyrimidine-2,4-dione
CID 63799747
1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione
CID 142683825
3-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione
CID 63801349
1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 143044407
3-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione
CID 63801324
1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 154774002

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxypropyl)-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-ethyl-3-(2-hydroxypropyl)-5-nitropyrimidine-2,4-dione (CID 63799076) is 1-ethyl-3-(2-hydroxypropyl)-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-ethyl-3-(2-hydroxypropyl)-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-ethyl-3-(2-hydroxypropyl)-5-nitropyrimidine-2,4-dione is CCn1cc([N+](=O)[O-])c(=O)n(CC(C)O)c1=O.
What is the InChIKey of 1-ethyl-3-(2-hydroxypropyl)-5-nitropyrimidine-2,4-dione?
The InChIKey is UWABMBYMSFBEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5/c1-3-10-5-7(12(16)17)8(14)11(9(10)15)4-6(2)13/h5-6,13H,3-4H2,1-2H3.
What are the key properties of 1-ethyl-3-(2-hydroxypropyl)-5-nitropyrimidine-2,4-dione?
1-ethyl-3-(2-hydroxypropyl)-5-nitropyrimidine-2,4-dione has a molecular weight of 243.22 g/mol, XLogP of -0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxypropyl)-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63799076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).