3-[2-fluoro-5-[(E)-methoxyiminomethyl]-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C15H12F4N4O3 — CID 20661990

IUPAC3-[2-fluoro-5-[(E)-methoxyiminomethyl]-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC=Nc1cc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)cc1/C=N/OC
InChIInChI=1S/C15H12F4N4O3/c1-20-10-5-9(16)11(4-8(10)7-21-26-3)23-13(24)6-12(15(17,18)19)22(2)14(23)25/h4-7H,1H2,2-3H3/b21-7+
InChIKeyKQORZAOIYLYLJM-QPSGOUHRSA-N
MW372.28 g/mol
LogP2.01
Rot. Bonds4

About 3-[2-fluoro-5-[(E)-methoxyiminomethyl]-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[2-fluoro-5-[(E)-methoxyiminomethyl]-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 20661990) has the molecular formula C15H12F4N4O3 and a molecular weight of 372.28 g/mol. Its IUPAC name is 3-[2-fluoro-5-[(E)-methoxyiminomethyl]-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-fluoro-5-[(E)-methoxyiminomethyl]-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID20661990
Molecular FormulaC15H12F4N4O3
Molecular Weight372.28 g/mol
Exact Mass372.08
IUPAC Name3-[2-fluoro-5-[(E)-methoxyiminomethyl]-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC=Nc1cc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)cc1/C=N/OC
InChIInChI=1S/C15H12F4N4O3/c1-20-10-5-9(16)11(4-8(10)7-21-26-3)23-13(24)6-12(15(17,18)19)22(2)14(23)25/h4-7H,1H2,2-3H3/b21-7+
InChIKeyKQORZAOIYLYLJM-QPSGOUHRSA-N
XLogP2.01
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-[2-fluoro-5-[(E)-methoxyiminomethyl]-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[2-fluoro-5-[(E)-methoxyiminomethyl]-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 20661990) is 3-[2-fluoro-5-[(E)-methoxyiminomethyl]-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-fluoro-5-[(E)-methoxyiminomethyl]-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-fluoro-5-[(E)-methoxyiminomethyl]-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is C=Nc1cc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)cc1/C=N/OC.
What is the InChIKey of 3-[2-fluoro-5-[(E)-methoxyiminomethyl]-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is KQORZAOIYLYLJM-QPSGOUHRSA-N. The full InChI is InChI=1S/C15H12F4N4O3/c1-20-10-5-9(16)11(4-8(10)7-21-26-3)23-13(24)6-12(15(17,18)19)22(2)14(23)25/h4-7H,1H2,2-3H3/b21-7+.
What are the key properties of 3-[2-fluoro-5-[(E)-methoxyiminomethyl]-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[2-fluoro-5-[(E)-methoxyiminomethyl]-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 372.28 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-[(E)-methoxyiminomethyl]-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 20661990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).