4-[ethyl-(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid

C11H14N4O5 — CID 66245466

IUPAC4-[ethyl-(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
SMILESCCN(c1ncc([N+](=O)[O-])cn1)C1COCC1C(=O)O
InChIInChI=1S/C11H14N4O5/c1-2-14(9-6-20-5-8(9)10(16)17)11-12-3-7(4-13-11)15(18)19/h3-4,8-9H,2,5-6H2,1H3,(H,16,17)
InChIKeySOWGRXADBZQSAE-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.31
Rot. Bonds5

About 4-[ethyl-(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid

4-[ethyl-(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid (PubChem CID 66245466) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 4-[ethyl-(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl-(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
PubChem CID66245466
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name4-[ethyl-(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
SMILESCCN(c1ncc([N+](=O)[O-])cn1)C1COCC1C(=O)O
InChIInChI=1S/C11H14N4O5/c1-2-14(9-6-20-5-8(9)10(16)17)11-12-3-7(4-13-11)15(18)19/h3-4,8-9H,2,5-6H2,1H3,(H,16,17)
InChIKeySOWGRXADBZQSAE-UHFFFAOYSA-N
XLogP0.31
TPSA118.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.31
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'}

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Related Compounds

4-(N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid
CID 66245464
4-(2-chloro-N-ethyl-4-nitroanilino)oxolane-3-carboxylic acid
CID 66245660
4-(N-ethyl-4-methyl-3-nitroanilino)oxolane-3-carboxylic acid
CID 66246251
4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
CID 66239913
4-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid
CID 66253611
4-[(1-methyl-4-nitropyrazol-3-yl)-propylamino]oxolane-3-carboxylic acid
CID 103079363
4-[(3-nitro-4-pyridinyl)-propylamino]oxolane-3-carboxylic acid
CID 66254191
4-[ethyl-[(3-nitrophenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66246061
4-[[2-(dimethylamino)pyrimidin-4-yl]-ethylamino]oxolane-3-carboxylic acid
CID 66246649
4-[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]oxolane-3-carboxylic acid
CID 66247641
4-[(6-chloropyridazin-3-yl)-ethylamino]oxolane-3-carboxylic acid
CID 66247052
4-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]oxolane-3-carboxylic acid
CID 107543056

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[ethyl-(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid (CID 66245466) is 4-[ethyl-(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[ethyl-(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[ethyl-(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid is CCN(c1ncc([N+](=O)[O-])cn1)C1COCC1C(=O)O.
What is the InChIKey of 4-[ethyl-(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid?
The InChIKey is SOWGRXADBZQSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-2-14(9-6-20-5-8(9)10(16)17)11-12-3-7(4-13-11)15(18)19/h3-4,8-9H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 4-[ethyl-(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid?
4-[ethyl-(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66245466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).