3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one

C14H13ClN6O3 — CID 133338488

IUPAC3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one
SMILESNc1nc(NC2CCN(c3cccc(Cl)c3)C2=O)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN6O3/c15-8-2-1-3-9(6-8)20-5-4-10(13(20)22)18-14-17-7-11(21(23)24)12(16)19-14/h1-3,6-7,10H,4-5H2,(H3,16,17,18,19)
InChIKeyHUEIXGKBFCASSK-UHFFFAOYSA-N
MW348.75 g/mol
LogP1.84
Rot. Bonds4

About 3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one

3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one (PubChem CID 133338488) has the molecular formula C14H13ClN6O3 and a molecular weight of 348.75 g/mol. Its IUPAC name is 3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one
PubChem CID133338488
Molecular FormulaC14H13ClN6O3
Molecular Weight348.75 g/mol
Exact Mass348.07
IUPAC Name3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one
SMILESNc1nc(NC2CCN(c3cccc(Cl)c3)C2=O)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN6O3/c15-8-2-1-3-9(6-8)20-5-4-10(13(20)22)18-14-17-7-11(21(23)24)12(16)19-14/h1-3,6-7,10H,4-5H2,(H3,16,17,18,19)
InChIKeyHUEIXGKBFCASSK-UHFFFAOYSA-N
XLogP1.84
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 51.84
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

3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one
CID 133354008
1-(4-chlorophenyl)-3-[(4-methyl-5-nitro-2-pyridinyl)amino]pyrrolidin-2-one
CID 133340094
2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-5-nitrobenzonitrile
CID 133338522
2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,3-thiazole-5-sulfonamide
CID 133338471
(3R)-1-(3-chlorophenyl)-3-(methylamino)pyrrolidin-2-one
CID 94236892
1-(3-chlorophenyl)-3-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-2-one
CID 133338455
N-[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-4-nitro-1H-pyrrole-2-carboxamide
CID 75494677
1-(3-chlorophenyl)-3-[3-(hydroxymethyl)anilino]pyrrolidin-2-one
CID 111824444
5-[[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,3-dihydrobenzimidazol-2-one
CID 97011173
trans-(1S,2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]cyclohexan-1-ol
CID 133495252
(3S)-1-(3-chlorophenyl)-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-2-one
CID 97221908
1-(3-chlorophenyl)-3-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]pyrrolidin-2-one
CID 133338490

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one?
The IUPAC name of 3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one (CID 133338488) is 3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one?
The canonical SMILES for 3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one is Nc1nc(NC2CCN(c3cccc(Cl)c3)C2=O)ncc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one?
The InChIKey is HUEIXGKBFCASSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6O3/c15-8-2-1-3-9(6-8)20-5-4-10(13(20)22)18-14-17-7-11(21(23)24)12(16)19-14/h1-3,6-7,10H,4-5H2,(H3,16,17,18,19).
What are the key properties of 3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one?
3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one has a molecular weight of 348.75 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 133338488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).