4-[(6-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidin-2-one

C8H8ClN5O3 — CID 106192268

IUPAC4-[(6-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidin-2-one
SMILESO=C1CC(Nc2ncnc(Cl)c2[N+](=O)[O-])CN1
InChIInChI=1S/C8H8ClN5O3/c9-7-6(14(16)17)8(12-3-11-7)13-4-1-5(15)10-2-4/h3-4H,1-2H2,(H,10,15)(H,11,12,13)
InChIKeyZULMPJFBMDBJTQ-UHFFFAOYSA-N
MW257.64 g/mol
LogP0.34
Rot. Bonds3

About 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidin-2-one

4-[(6-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidin-2-one (PubChem CID 106192268) has the molecular formula C8H8ClN5O3 and a molecular weight of 257.64 g/mol. Its IUPAC name is 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(6-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidin-2-one
PubChem CID106192268
Molecular FormulaC8H8ClN5O3
Molecular Weight257.64 g/mol
Exact Mass257.03
IUPAC Name4-[(6-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidin-2-one
SMILESO=C1CC(Nc2ncnc(Cl)c2[N+](=O)[O-])CN1
InChIInChI=1S/C8H8ClN5O3/c9-7-6(14(16)17)8(12-3-11-7)13-4-1-5(15)10-2-4/h3-4H,1-2H2,(H,10,15)(H,11,12,13)
InChIKeyZULMPJFBMDBJTQ-UHFFFAOYSA-N
XLogP0.34
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.64
LogP ≤ 50.34
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-[(5-amino-6-chloropyrimidin-4-yl)amino]pyrrolidin-2-one
CID 106182693
6-chloro-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine
CID 62101023
4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]pyrrolidin-2-one
CID 106198314
4-chloro-6-[(6-oxopiperidin-3-yl)amino]pyrimidine-5-carbaldehyde
CID 66366545
4-[(6-nitro-3-pyridinyl)amino]pyrrolidin-2-one
CID 107143708
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-N-cyclopropylpropanamide
CID 79401733
4-[(6-amino-5-ethylpyrimidin-4-yl)amino]pyrrolidin-2-one
CID 106198309
4-[(3-methylpyrazin-2-yl)amino]pyrrolidin-2-one
CID 106191914
4-[(3-bromo-5-chloro-2-pyridinyl)amino]pyrrolidin-2-one
CID 107143665
4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine
CID 80770430
6-chloro-5-nitro-N-[2-(triazol-1-yl)ethyl]pyrimidin-4-amine
CID 113413154
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 154151713

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidin-2-one?
The IUPAC name of 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidin-2-one (CID 106192268) is 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidin-2-one.
What is the SMILES notation for 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidin-2-one?
The canonical SMILES for 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidin-2-one is O=C1CC(Nc2ncnc(Cl)c2[N+](=O)[O-])CN1.
What is the InChIKey of 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidin-2-one?
The InChIKey is ZULMPJFBMDBJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5O3/c9-7-6(14(16)17)8(12-3-11-7)13-4-1-5(15)10-2-4/h3-4H,1-2H2,(H,10,15)(H,11,12,13).
What are the key properties of 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidin-2-one?
4-[(6-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidin-2-one has a molecular weight of 257.64 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidin-2-one is sourced from PubChem (CID 106192268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).