2-amino-3-[(2,5-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one

C14H13F3N4O3 — CID 4313809

IUPAC2-amino-3-[(2,5-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCOc1ccc(OC)c(C=Nn2c(N)nc(C(F)(F)F)cc2=O)c1
InChIInChI=1S/C14H13F3N4O3/c1-23-9-3-4-10(24-2)8(5-9)7-19-21-12(22)6-11(14(15,16)17)20-13(21)18/h3-7H,1-2H3,(H2,18,20)
InChIKeyGSEVBZWDBXPRMP-UHFFFAOYSA-N
MW342.28 g/mol
LogP1.74
Rot. Bonds4

About 2-amino-3-[(2,5-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one

2-amino-3-[(2,5-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 4313809) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is 2-amino-3-[(2,5-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3-[(2,5-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID4313809
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC Name2-amino-3-[(2,5-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCOc1ccc(OC)c(C=Nn2c(N)nc(C(F)(F)F)cc2=O)c1
InChIInChI=1S/C14H13F3N4O3/c1-23-9-3-4-10(24-2)8(5-9)7-19-21-12(22)6-11(14(15,16)17)20-13(21)18/h3-7H,1-2H3,(H2,18,20)
InChIKeyGSEVBZWDBXPRMP-UHFFFAOYSA-N
XLogP1.74
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2,5-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-amino-3-[(2,5-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one (CID 4313809) is 2-amino-3-[(2,5-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-amino-3-[(2,5-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-amino-3-[(2,5-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one is COc1ccc(OC)c(C=Nn2c(N)nc(C(F)(F)F)cc2=O)c1.
What is the InChIKey of 2-amino-3-[(2,5-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is GSEVBZWDBXPRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c1-23-9-3-4-10(24-2)8(5-9)7-19-21-12(22)6-11(14(15,16)17)20-13(21)18/h3-7H,1-2H3,(H2,18,20).
What are the key properties of 2-amino-3-[(2,5-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one?
2-amino-3-[(2,5-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 342.28 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2,5-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 4313809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).