2-amino-3-[(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one

C12H9F3N4O2 — CID 3366533

IUPAC2-amino-3-[(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one
SMILESNc1nc(C(F)(F)F)cc(=O)n1N=Cc1cccc(O)c1
InChIInChI=1S/C12H9F3N4O2/c13-12(14,15)9-5-10(21)19(11(16)18-9)17-6-7-2-1-3-8(20)4-7/h1-6,20H,(H2,16,18)
InChIKeyIULBSBHDDPSBTC-UHFFFAOYSA-N
MW298.22 g/mol
LogP1.43
Rot. Bonds2

About 2-amino-3-[(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one

2-amino-3-[(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 3366533) has the molecular formula C12H9F3N4O2 and a molecular weight of 298.22 g/mol. Its IUPAC name is 2-amino-3-[(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3-[(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID3366533
Molecular FormulaC12H9F3N4O2
Molecular Weight298.22 g/mol
Exact Mass298.07
IUPAC Name2-amino-3-[(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one
SMILESNc1nc(C(F)(F)F)cc(=O)n1N=Cc1cccc(O)c1
InChIInChI=1S/C12H9F3N4O2/c13-12(14,15)9-5-10(21)19(11(16)18-9)17-6-7-2-1-3-8(20)4-7/h1-6,20H,(H2,16,18)
InChIKeyIULBSBHDDPSBTC-UHFFFAOYSA-N
XLogP1.43
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-amino-3-[(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one (CID 3366533) is 2-amino-3-[(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-amino-3-[(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-amino-3-[(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one is Nc1nc(C(F)(F)F)cc(=O)n1N=Cc1cccc(O)c1.
What is the InChIKey of 2-amino-3-[(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is IULBSBHDDPSBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O2/c13-12(14,15)9-5-10(21)19(11(16)18-9)17-6-7-2-1-3-8(20)4-7/h1-6,20H,(H2,16,18).
What are the key properties of 2-amino-3-[(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one?
2-amino-3-[(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 298.22 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 3366533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).