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

C9H10N4O5 — CID 66239913

IUPAC4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
SMILESO=C(O)C1COCC1Nc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C9H10N4O5/c14-8(15)6-3-18-4-7(6)12-9-10-1-5(2-11-9)13(16)17/h1-2,6-7H,3-4H2,(H,14,15)(H,10,11,12)
InChIKeyHLOSIQOPHGAWRI-UHFFFAOYSA-N
MW254.20 g/mol
LogP-0.10
Rot. Bonds4

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

4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid (PubChem CID 66239913) has the molecular formula C9H10N4O5 and a molecular weight of 254.20 g/mol. Its IUPAC name is 4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
PubChem CID66239913
Molecular FormulaC9H10N4O5
Molecular Weight254.20 g/mol
Exact Mass254.07
IUPAC Name4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
SMILESO=C(O)C1COCC1Nc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C9H10N4O5/c14-8(15)6-3-18-4-7(6)12-9-10-1-5(2-11-9)13(16)17/h1-2,6-7H,3-4H2,(H,14,15)(H,10,11,12)
InChIKeyHLOSIQOPHGAWRI-UHFFFAOYSA-N
XLogP-0.10
TPSA127.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
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-[(4-methyl-5-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
CID 79172604
3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid
CID 66031982
4-[ethyl-(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
CID 66245466
3-methyl-4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
CID 66248927
4-[(4-methyl-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
CID 66241505
4-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 66220760
4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid
CID 66238707
4-[(3,6-dimethylpyrazin-2-yl)amino]oxolane-3-carboxylic acid
CID 66238504
4-[(3-nitrophenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 66241480
4-[(3-cyanopyrazin-2-yl)amino]oxolane-3-carboxylic acid
CID 66241293
1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 121253423
2-[(5-methylpyrimidin-2-yl)amino]cyclopropane-1-carboxylic acid
CID 116975310

Frequently Asked Questions

What is the IUPAC name of 4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid (CID 66239913) is 4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid is O=C(O)C1COCC1Nc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of 4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid?
The InChIKey is HLOSIQOPHGAWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O5/c14-8(15)6-3-18-4-7(6)12-9-10-1-5(2-11-9)13(16)17/h1-2,6-7H,3-4H2,(H,14,15)(H,10,11,12).
What are the key properties of 4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid?
4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid has a molecular weight of 254.20 g/mol, XLogP of -0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66239913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).