2-(2-ethyl-4-methoxyanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C21H20F3N3O3 — CID 134290558

IUPAC2-(2-ethyl-4-methoxyanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCCc1cc(OC)ccc1Nc1nc(=O)c(OC)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H20F3N3O3/c1-4-13-9-14(29-2)5-6-17(13)25-21-26-20(28)18(30-3)11-27(21)10-12-7-15(22)19(24)16(23)8-12/h5-9,11H,4,10H2,1-3H3,(H,25,26,28)
InChIKeyJVFAHTUBGRNDCQ-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.03
Rot. Bonds7

About 2-(2-ethyl-4-methoxyanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

2-(2-ethyl-4-methoxyanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134290558) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-(2-ethyl-4-methoxyanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-ethyl-4-methoxyanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134290558
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name2-(2-ethyl-4-methoxyanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCCc1cc(OC)ccc1Nc1nc(=O)c(OC)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H20F3N3O3/c1-4-13-9-14(29-2)5-6-17(13)25-21-26-20(28)18(30-3)11-27(21)10-12-7-15(22)19(24)16(23)8-12/h5-9,11H,4,10H2,1-3H3,(H,25,26,28)
InChIKeyJVFAHTUBGRNDCQ-UHFFFAOYSA-N
XLogP4.03
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-methoxyanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-(2-ethyl-4-methoxyanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134290558) is 2-(2-ethyl-4-methoxyanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-(2-ethyl-4-methoxyanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-(2-ethyl-4-methoxyanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is CCc1cc(OC)ccc1Nc1nc(=O)c(OC)cn1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-(2-ethyl-4-methoxyanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is JVFAHTUBGRNDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-4-13-9-14(29-2)5-6-17(13)25-21-26-20(28)18(30-3)11-27(21)10-12-7-15(22)19(24)16(23)8-12/h5-9,11H,4,10H2,1-3H3,(H,25,26,28).
What are the key properties of 2-(2-ethyl-4-methoxyanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-(2-ethyl-4-methoxyanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 419.40 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-methoxyanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134290558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).