ethyl 2-[2-[(E)-[benzamido-[2-(trifluoromethyl)anilino]methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate

C23H20F3N5O4 — CID 135476869

IUPACethyl 2-[2-[(E)-[benzamido-[2-(trifluoromethyl)anilino]methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCCOC(=O)Cc1cc(=O)[nH]c(/N=C(/NC(=O)c2ccccc2)Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C23H20F3N5O4/c1-2-35-19(33)13-15-12-18(32)29-21(27-15)31-22(30-20(34)14-8-4-3-5-9-14)28-17-11-7-6-10-16(17)23(24,25)26/h3-12H,2,13H2,1H3,(H3,27,28,29,30,31,32,34)
InChIKeyIAYXLQBJQZLEDO-UHFFFAOYSA-N
MW487.44 g/mol
LogP3.42
Rot. Bonds6

About ethyl 2-[2-[(E)-[benzamido-[2-(trifluoromethyl)anilino]methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate

ethyl 2-[2-[(E)-[benzamido-[2-(trifluoromethyl)anilino]methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135476869) has the molecular formula C23H20F3N5O4 and a molecular weight of 487.44 g/mol. Its IUPAC name is ethyl 2-[2-[(E)-[benzamido-[2-(trifluoromethyl)anilino]methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(E)-[benzamido-[2-(trifluoromethyl)anilino]methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135476869
Molecular FormulaC23H20F3N5O4
Molecular Weight487.44 g/mol
Exact Mass487.15
IUPAC Nameethyl 2-[2-[(E)-[benzamido-[2-(trifluoromethyl)anilino]methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCCOC(=O)Cc1cc(=O)[nH]c(/N=C(/NC(=O)c2ccccc2)Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C23H20F3N5O4/c1-2-35-19(33)13-15-12-18(32)29-21(27-15)31-22(30-20(34)14-8-4-3-5-9-14)28-17-11-7-6-10-16(17)23(24,25)26/h3-12H,2,13H2,1H3,(H3,27,28,29,30,31,32,34)
InChIKeyIAYXLQBJQZLEDO-UHFFFAOYSA-N
XLogP3.42
TPSA125.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(E)-[benzamido-[2-(trifluoromethyl)anilino]methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(E)-[benzamido-[2-(trifluoromethyl)anilino]methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135476869) is ethyl 2-[2-[(E)-[benzamido-[2-(trifluoromethyl)anilino]methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(E)-[benzamido-[2-(trifluoromethyl)anilino]methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(E)-[benzamido-[2-(trifluoromethyl)anilino]methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate is CCOC(=O)Cc1cc(=O)[nH]c(/N=C(/NC(=O)c2ccccc2)Nc2ccccc2C(F)(F)F)n1.
What is the InChIKey of ethyl 2-[2-[(E)-[benzamido-[2-(trifluoromethyl)anilino]methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is IAYXLQBJQZLEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O4/c1-2-35-19(33)13-15-12-18(32)29-21(27-15)31-22(30-20(34)14-8-4-3-5-9-14)28-17-11-7-6-10-16(17)23(24,25)26/h3-12H,2,13H2,1H3,(H3,27,28,29,30,31,32,34).
What are the key properties of ethyl 2-[2-[(E)-[benzamido-[2-(trifluoromethyl)anilino]methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate?
ethyl 2-[2-[(E)-[benzamido-[2-(trifluoromethyl)anilino]methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 487.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(E)-[benzamido-[2-(trifluoromethyl)anilino]methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135476869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).