1-[3-[(5-nitropyrimidin-2-yl)amino]propyl]pyrrolidin-2-one

C11H15N5O3 — CID 133466869

IUPAC1-[3-[(5-nitropyrimidin-2-yl)amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C11H15N5O3/c17-10-3-1-5-15(10)6-2-4-12-11-13-7-9(8-14-11)16(18)19/h7-8H,1-6H2,(H,12,13,14)
InChIKeyJFSKJEHRMZJJJE-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.81
Rot. Bonds6

About 1-[3-[(5-nitropyrimidin-2-yl)amino]propyl]pyrrolidin-2-one

1-[3-[(5-nitropyrimidin-2-yl)amino]propyl]pyrrolidin-2-one (PubChem CID 133466869) has the molecular formula C11H15N5O3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 1-[3-[(5-nitropyrimidin-2-yl)amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(5-nitropyrimidin-2-yl)amino]propyl]pyrrolidin-2-one
PubChem CID133466869
Molecular FormulaC11H15N5O3
Molecular Weight265.27 g/mol
Exact Mass265.12
IUPAC Name1-[3-[(5-nitropyrimidin-2-yl)amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C11H15N5O3/c17-10-3-1-5-15(10)6-2-4-12-11-13-7-9(8-14-11)16(18)19/h7-8H,1-6H2,(H,12,13,14)
InChIKeyJFSKJEHRMZJJJE-UHFFFAOYSA-N
XLogP0.81
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[2-(propylamino)pyrimidin-5-yl]methylamino]propyl]pyrrolidin-2-one
CID 102536413
N-(3-cyclopropylpropyl)-5-nitropyrimidin-2-amine
CID 104626084
1-[3-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117083786
1-[3-[[6-methyl-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117080518
1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one
CID 58598917
1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one
CID 8934038
3-nitro-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridine-2-carbonitrile
CID 133499948
1-[3-[(6-nitro-1,3-benzothiazol-2-yl)amino]propyl]azepan-2-one
CID 78809585
1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one
CID 166204581
3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide
CID 4841098
1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one
CID 133423929
1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one
CID 11304514

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-nitropyrimidin-2-yl)amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(5-nitropyrimidin-2-yl)amino]propyl]pyrrolidin-2-one (CID 133466869) is 1-[3-[(5-nitropyrimidin-2-yl)amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(5-nitropyrimidin-2-yl)amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(5-nitropyrimidin-2-yl)amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of 1-[3-[(5-nitropyrimidin-2-yl)amino]propyl]pyrrolidin-2-one?
The InChIKey is JFSKJEHRMZJJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3/c17-10-3-1-5-15(10)6-2-4-12-11-13-7-9(8-14-11)16(18)19/h7-8H,1-6H2,(H,12,13,14).
What are the key properties of 1-[3-[(5-nitropyrimidin-2-yl)amino]propyl]pyrrolidin-2-one?
1-[3-[(5-nitropyrimidin-2-yl)amino]propyl]pyrrolidin-2-one has a molecular weight of 265.27 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-nitropyrimidin-2-yl)amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 133466869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).