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

C19H15F3N4O2 — CID 3254742

IUPAC2-amino-3-[(4-phenylmethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one
SMILESNc1nc(C(F)(F)F)cc(=O)n1N=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H15F3N4O2/c20-19(21,22)16-10-17(27)26(18(23)25-16)24-11-13-6-8-15(9-7-13)28-12-14-4-2-1-3-5-14/h1-11H,12H2,(H2,23,25)
InChIKeyRBBRAKZANOXLEV-UHFFFAOYSA-N
MW388.35 g/mol
LogP3.31
Rot. Bonds5

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

2-amino-3-[(4-phenylmethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 3254742) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is 2-amino-3-[(4-phenylmethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3-[(4-phenylmethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID3254742
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name2-amino-3-[(4-phenylmethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one
SMILESNc1nc(C(F)(F)F)cc(=O)n1N=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H15F3N4O2/c20-19(21,22)16-10-17(27)26(18(23)25-16)24-11-13-6-8-15(9-7-13)28-12-14-4-2-1-3-5-14/h1-11H,12H2,(H2,23,25)
InChIKeyRBBRAKZANOXLEV-UHFFFAOYSA-N
XLogP3.31
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
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-[(4-phenylmethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-amino-3-[(4-phenylmethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one (CID 3254742) is 2-amino-3-[(4-phenylmethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-amino-3-[(4-phenylmethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-amino-3-[(4-phenylmethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one is Nc1nc(C(F)(F)F)cc(=O)n1N=Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-amino-3-[(4-phenylmethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is RBBRAKZANOXLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c20-19(21,22)16-10-17(27)26(18(23)25-16)24-11-13-6-8-15(9-7-13)28-12-14-4-2-1-3-5-14/h1-11H,12H2,(H2,23,25).
What are the key properties of 2-amino-3-[(4-phenylmethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one?
2-amino-3-[(4-phenylmethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 388.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-phenylmethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 3254742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).