3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C13H9ClF3N3O3 — CID 15279942

IUPAC3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCO/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)ccc1Cl
InChIInChI=1S/C13H9ClF3N3O3/c1-23-18-6-7-4-8(2-3-9(7)14)20-11(21)5-10(13(15,16)17)19-12(20)22/h2-6H,1H3,(H,19,22)/b18-6+
InChIKeyNKYUFVINXUEOKM-NGYBGAFCSA-N
MW347.68 g/mol
LogP2.18
Rot. Bonds3

About 3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 15279942) has the molecular formula C13H9ClF3N3O3 and a molecular weight of 347.68 g/mol. Its IUPAC name is 3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID15279942
Molecular FormulaC13H9ClF3N3O3
Molecular Weight347.68 g/mol
Exact Mass347.03
IUPAC Name3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCO/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)ccc1Cl
InChIInChI=1S/C13H9ClF3N3O3/c1-23-18-6-7-4-8(2-3-9(7)14)20-11(21)5-10(13(15,16)17)19-12(20)22/h2-6H,1H3,(H,19,22)/b18-6+
InChIKeyNKYUFVINXUEOKM-NGYBGAFCSA-N
XLogP2.18
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.68
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 15279942) is 3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is CO/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)ccc1Cl.
What is the InChIKey of 3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is NKYUFVINXUEOKM-NGYBGAFCSA-N. The full InChI is InChI=1S/C13H9ClF3N3O3/c1-23-18-6-7-4-8(2-3-9(7)14)20-11(21)5-10(13(15,16)17)19-12(20)22/h2-6H,1H3,(H,19,22)/b18-6+.
What are the key properties of 3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 347.68 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 15279942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).