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

C15H11F3N4O2 — CID 3759666

IUPAC2-amino-3-[(2-prop-2-ynoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one
SMILESC#CCOc1ccccc1C=Nn1c(N)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C15H11F3N4O2/c1-2-7-24-11-6-4-3-5-10(11)9-20-22-13(23)8-12(15(16,17)18)21-14(22)19/h1,3-6,8-9H,7H2,(H2,19,21)
InChIKeyHPFAFUKALIAANL-UHFFFAOYSA-N
MW336.27 g/mol
LogP1.74
Rot. Bonds4

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

2-amino-3-[(2-prop-2-ynoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 3759666) has the molecular formula C15H11F3N4O2 and a molecular weight of 336.27 g/mol. Its IUPAC name is 2-amino-3-[(2-prop-2-ynoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3-[(2-prop-2-ynoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID3759666
Molecular FormulaC15H11F3N4O2
Molecular Weight336.27 g/mol
Exact Mass336.08
IUPAC Name2-amino-3-[(2-prop-2-ynoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one
SMILESC#CCOc1ccccc1C=Nn1c(N)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C15H11F3N4O2/c1-2-7-24-11-6-4-3-5-10(11)9-20-22-13(23)8-12(15(16,17)18)21-14(22)19/h1,3-6,8-9H,7H2,(H2,19,21)
InChIKeyHPFAFUKALIAANL-UHFFFAOYSA-N
XLogP1.74
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-prop-2-ynoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-amino-3-[(2-prop-2-ynoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one (CID 3759666) is 2-amino-3-[(2-prop-2-ynoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-amino-3-[(2-prop-2-ynoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-amino-3-[(2-prop-2-ynoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one is C#CCOc1ccccc1C=Nn1c(N)nc(C(F)(F)F)cc1=O.
What is the InChIKey of 2-amino-3-[(2-prop-2-ynoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is HPFAFUKALIAANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2/c1-2-7-24-11-6-4-3-5-10(11)9-20-22-13(23)8-12(15(16,17)18)21-14(22)19/h1,3-6,8-9H,7H2,(H2,19,21).
What are the key properties of 2-amino-3-[(2-prop-2-ynoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one?
2-amino-3-[(2-prop-2-ynoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 336.27 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-prop-2-ynoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 3759666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).