1-amino-3-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione

C16H8ClF4N5O5 — CID 12054393

IUPAC1-amino-3-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESNn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3ccc([N+](=O)[O-])cn3)c(Cl)cc2F)c1=O
InChIInChI=1S/C16H8ClF4N5O5/c17-8-3-9(18)10(4-11(8)31-13-2-1-7(6-23-13)26(29)30)24-14(27)5-12(16(19,20)21)25(22)15(24)28/h1-6H,22H2
InChIKeyKQLZJDWHIZHMRT-UHFFFAOYSA-N
MW461.72 g/mol
LogP2.62
Rot. Bonds4

About 1-amino-3-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione

1-amino-3-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 12054393) has the molecular formula C16H8ClF4N5O5 and a molecular weight of 461.72 g/mol. Its IUPAC name is 1-amino-3-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-amino-3-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID12054393
Molecular FormulaC16H8ClF4N5O5
Molecular Weight461.72 g/mol
Exact Mass461.02
IUPAC Name1-amino-3-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESNn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3ccc([N+](=O)[O-])cn3)c(Cl)cc2F)c1=O
InChIInChI=1S/C16H8ClF4N5O5/c17-8-3-9(18)10(4-11(8)31-13-2-1-7(6-23-13)26(29)30)24-14(27)5-12(16(19,20)21)25(22)15(24)28/h1-6H,22H2
InChIKeyKQLZJDWHIZHMRT-UHFFFAOYSA-N
XLogP2.62
TPSA135.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.72
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-amino-3-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 12054393) is 1-amino-3-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-amino-3-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-amino-3-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is Nn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3ccc([N+](=O)[O-])cn3)c(Cl)cc2F)c1=O.
What is the InChIKey of 1-amino-3-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is KQLZJDWHIZHMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF4N5O5/c17-8-3-9(18)10(4-11(8)31-13-2-1-7(6-23-13)26(29)30)24-14(27)5-12(16(19,20)21)25(22)15(24)28/h1-6H,22H2.
What are the key properties of 1-amino-3-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-amino-3-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 461.72 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 12054393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).