1-(3-amino-4-nitro-5-pyrimidin-2-ylphenyl)pyrrolidin-2-one

C14H13N5O3 — CID 89362409

IUPAC1-(3-amino-4-nitro-5-pyrimidin-2-ylphenyl)pyrrolidin-2-one
SMILESNc1cc(N2CCCC2=O)cc(-c2ncccn2)c1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O3/c15-11-8-9(18-6-1-3-12(18)20)7-10(13(11)19(21)22)14-16-4-2-5-17-14/h2,4-5,7-8H,1,3,6,15H2
InChIKeySZAFTTDXNVHOOM-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.76
Rot. Bonds3

About 1-(3-amino-4-nitro-5-pyrimidin-2-ylphenyl)pyrrolidin-2-one

1-(3-amino-4-nitro-5-pyrimidin-2-ylphenyl)pyrrolidin-2-one (PubChem CID 89362409) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 1-(3-amino-4-nitro-5-pyrimidin-2-ylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-amino-4-nitro-5-pyrimidin-2-ylphenyl)pyrrolidin-2-one
PubChem CID89362409
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Name1-(3-amino-4-nitro-5-pyrimidin-2-ylphenyl)pyrrolidin-2-one
SMILESNc1cc(N2CCCC2=O)cc(-c2ncccn2)c1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O3/c15-11-8-9(18-6-1-3-12(18)20)7-10(13(11)19(21)22)14-16-4-2-5-17-14/h2,4-5,7-8H,1,3,6,15H2
InChIKeySZAFTTDXNVHOOM-UHFFFAOYSA-N
XLogP1.76
TPSA115.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(3,5-dipyridin-2-ylphenyl)pyrrolidin-2-one
CID 172517347
1-(3-nitrophenyl)piperidin-2-one
CID 46786184
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-(3,5-dimethylphenyl)pyrrolidin-2-one
CID 847897
1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 166609128
1-(4-nitrophenyl)azepan-2-one
CID 58962770
1-(2-methyl-4-pyridinyl)pyrrolidin-2-one
CID 70517179
1-(3-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 166609008
2-[7-fluoro-3-oxo-5-(2-oxopyrrolidin-1-yl)-1,2-dihydroinden-2-yl]acetamide
CID 123383493
1-[3-(2-oxopyrrolidin-1-yl)-5-(4-pyridin-4-ylphenyl)phenyl]pyrrolidin-2-one
CID 172517099
1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one
CID 166609012
1-[4-[(1S)-1-[(4-amino-3-nitrophenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97258229

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-nitro-5-pyrimidin-2-ylphenyl)pyrrolidin-2-one?
The IUPAC name of 1-(3-amino-4-nitro-5-pyrimidin-2-ylphenyl)pyrrolidin-2-one (CID 89362409) is 1-(3-amino-4-nitro-5-pyrimidin-2-ylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-amino-4-nitro-5-pyrimidin-2-ylphenyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-amino-4-nitro-5-pyrimidin-2-ylphenyl)pyrrolidin-2-one is Nc1cc(N2CCCC2=O)cc(-c2ncccn2)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-amino-4-nitro-5-pyrimidin-2-ylphenyl)pyrrolidin-2-one?
The InChIKey is SZAFTTDXNVHOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c15-11-8-9(18-6-1-3-12(18)20)7-10(13(11)19(21)22)14-16-4-2-5-17-14/h2,4-5,7-8H,1,3,6,15H2.
What are the key properties of 1-(3-amino-4-nitro-5-pyrimidin-2-ylphenyl)pyrrolidin-2-one?
1-(3-amino-4-nitro-5-pyrimidin-2-ylphenyl)pyrrolidin-2-one has a molecular weight of 299.29 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-nitro-5-pyrimidin-2-ylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 89362409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).