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

C10H12N4O5 — CID 66248927

IUPAC3-methyl-4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1Nc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C10H12N4O5/c1-10(8(15)16)5-19-4-7(10)13-9-11-2-6(3-12-9)14(17)18/h2-3,7H,4-5H2,1H3,(H,15,16)(H,11,12,13)
InChIKeyFBJVAKVPEKHFDQ-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.29
Rot. Bonds4

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

3-methyl-4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid (PubChem CID 66248927) has the molecular formula C10H12N4O5 and a molecular weight of 268.23 g/mol. Its IUPAC name is 3-methyl-4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
PubChem CID66248927
Molecular FormulaC10H12N4O5
Molecular Weight268.23 g/mol
Exact Mass268.08
IUPAC Name3-methyl-4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1Nc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C10H12N4O5/c1-10(8(15)16)5-19-4-7(10)13-9-11-2-6(3-12-9)14(17)18/h2-3,7H,4-5H2,1H3,(H,15,16)(H,11,12,13)
InChIKeyFBJVAKVPEKHFDQ-UHFFFAOYSA-N
XLogP0.29
TPSA127.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.29
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid (CID 66248927) is 3-methyl-4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid is CC1(C(=O)O)COCC1Nc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of 3-methyl-4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid?
The InChIKey is FBJVAKVPEKHFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O5/c1-10(8(15)16)5-19-4-7(10)13-9-11-2-6(3-12-9)14(17)18/h2-3,7H,4-5H2,1H3,(H,15,16)(H,11,12,13).
What are the key properties of 3-methyl-4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid?
3-methyl-4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid has a molecular weight of 268.23 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66248927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).