1-[2-(2-fluoroanilino)ethyl]-5-nitropyrimidin-2-one

C12H11FN4O3 — CID 104697317

IUPAC1-[2-(2-fluoroanilino)ethyl]-5-nitropyrimidin-2-one
SMILESO=c1ncc([N+](=O)[O-])cn1CCNc1ccccc1F
InChIInChI=1S/C12H11FN4O3/c13-10-3-1-2-4-11(10)14-5-6-16-8-9(17(19)20)7-15-12(16)18/h1-4,7-8,14H,5-6H2
InChIKeyMQVPKDKRIYGBAQ-UHFFFAOYSA-N
MW278.24 g/mol
LogP1.40
Rot. Bonds5

About 1-[2-(2-fluoroanilino)ethyl]-5-nitropyrimidin-2-one

1-[2-(2-fluoroanilino)ethyl]-5-nitropyrimidin-2-one (PubChem CID 104697317) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is 1-[2-(2-fluoroanilino)ethyl]-5-nitropyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(2-fluoroanilino)ethyl]-5-nitropyrimidin-2-one
PubChem CID104697317
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name1-[2-(2-fluoroanilino)ethyl]-5-nitropyrimidin-2-one
SMILESO=c1ncc([N+](=O)[O-])cn1CCNc1ccccc1F
InChIInChI=1S/C12H11FN4O3/c13-10-3-1-2-4-11(10)14-5-6-16-8-9(17(19)20)7-15-12(16)18/h1-4,7-8,14H,5-6H2
InChIKeyMQVPKDKRIYGBAQ-UHFFFAOYSA-N
XLogP1.40
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 51.40
H-Bond Donors ≤ 51
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

1-[2-(methylamino)ethyl]-5-nitropyrimidin-2-one
CID 83831471
1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697353
1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697360
5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one
CID 113442584
1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one
CID 104697257
1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697357
1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one
CID 104697363
5-chloro-1-[2-(2-fluoroanilino)ethyl]pyrimidine-2,4-dione
CID 66425186
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one
CID 103073017
1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one
CID 113442591
1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one
CID 104697409
4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid
CID 104697095

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoroanilino)ethyl]-5-nitropyrimidin-2-one?
The IUPAC name of 1-[2-(2-fluoroanilino)ethyl]-5-nitropyrimidin-2-one (CID 104697317) is 1-[2-(2-fluoroanilino)ethyl]-5-nitropyrimidin-2-one.
What is the SMILES notation for 1-[2-(2-fluoroanilino)ethyl]-5-nitropyrimidin-2-one?
The canonical SMILES for 1-[2-(2-fluoroanilino)ethyl]-5-nitropyrimidin-2-one is O=c1ncc([N+](=O)[O-])cn1CCNc1ccccc1F.
What is the InChIKey of 1-[2-(2-fluoroanilino)ethyl]-5-nitropyrimidin-2-one?
The InChIKey is MQVPKDKRIYGBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c13-10-3-1-2-4-11(10)14-5-6-16-8-9(17(19)20)7-15-12(16)18/h1-4,7-8,14H,5-6H2.
What are the key properties of 1-[2-(2-fluoroanilino)ethyl]-5-nitropyrimidin-2-one?
1-[2-(2-fluoroanilino)ethyl]-5-nitropyrimidin-2-one has a molecular weight of 278.24 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluoroanilino)ethyl]-5-nitropyrimidin-2-one is sourced from PubChem (CID 104697317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).