5-amino-6-chloro-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one

C11H8ClFN4O3 — CID 114582530

IUPAC5-amino-6-chloro-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one
SMILESNc1c(Cl)ncn(Cc2cc(F)ccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C11H8ClFN4O3/c12-10-9(14)11(18)16(5-15-10)4-6-3-7(13)1-2-8(6)17(19)20/h1-3,5H,4,14H2
InChIKeyIAFIWEKUVHMXIX-UHFFFAOYSA-N
MW298.66 g/mol
LogP1.57
Rot. Bonds3

About 5-amino-6-chloro-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one

5-amino-6-chloro-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one (PubChem CID 114582530) has the molecular formula C11H8ClFN4O3 and a molecular weight of 298.66 g/mol. Its IUPAC name is 5-amino-6-chloro-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one
PubChem CID114582530
Molecular FormulaC11H8ClFN4O3
Molecular Weight298.66 g/mol
Exact Mass298.03
IUPAC Name5-amino-6-chloro-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one
SMILESNc1c(Cl)ncn(Cc2cc(F)ccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C11H8ClFN4O3/c12-10-9(14)11(18)16(5-15-10)4-6-3-7(13)1-2-8(6)17(19)20/h1-3,5H,4,14H2
InChIKeyIAFIWEKUVHMXIX-UHFFFAOYSA-N
XLogP1.57
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.66
LogP ≤ 51.57
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

5-amino-6-chloro-3-[(2-chloro-4-fluorophenyl)methyl]pyrimidin-4-one
CID 114582636
5-amino-3-[(4-bromo-2-nitrophenyl)methyl]-6-chloropyrimidin-4-one
CID 114582874
4,5-dichloro-2-[(5-fluoro-2-nitrophenyl)methyl]pyridazin-3-one
CID 47293660
5-amino-6-chloro-3-[(4-chloro-3-fluorophenyl)methyl]pyrimidin-4-one
CID 114012811
4-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide
CID 27728421
5-amino-3-[(4-bromophenyl)methyl]-6-chloropyrimidin-4-one
CID 114582782
2-(3-chloropropyl)-4-fluoro-1-nitrobenzene
CID 118818885
5-amino-6-chloro-3-(furan-3-ylmethyl)pyrimidin-4-one
CID 114582826
3-[(4-chloro-2-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66340644
N-[[1-[(5-fluoro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 62221803
5-amino-6-chloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one
CID 114582544
1-[(5-fluoro-2-nitrophenyl)methyl]-6-methylindole
CID 116546647

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one (CID 114582530) is 5-amino-6-chloro-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one is Nc1c(Cl)ncn(Cc2cc(F)ccc2[N+](=O)[O-])c1=O.
What is the InChIKey of 5-amino-6-chloro-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one?
The InChIKey is IAFIWEKUVHMXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN4O3/c12-10-9(14)11(18)16(5-15-10)4-6-3-7(13)1-2-8(6)17(19)20/h1-3,5H,4,14H2.
What are the key properties of 5-amino-6-chloro-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one?
5-amino-6-chloro-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one has a molecular weight of 298.66 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-3-[(5-fluoro-2-nitrophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114582530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).