3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-4H-pyrimidin-1-yl]prop-2-enamide

C23H19F3N6O3 — CID 66839384

IUPAC3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-4H-pyrimidin-1-yl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NN2C=CCN(c3cc(F)c(F)c(F)c3)C2=O)cnc1-n1cnc(C)c1
InChIInChI=1S/C23H19F3N6O3/c1-14-12-30(13-28-14)22-19(35-2)8-15(11-27-22)4-5-20(33)29-32-7-3-6-31(23(32)34)16-9-17(24)21(26)18(25)10-16/h3-5,7-13H,6H2,1-2H3,(H,29,33)
InChIKeyUBCWLZFVSHZCQH-UHFFFAOYSA-N
MW484.44 g/mol
LogP3.50
Rot. Bonds6

About 3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-4H-pyrimidin-1-yl]prop-2-enamide

3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-4H-pyrimidin-1-yl]prop-2-enamide (PubChem CID 66839384) has the molecular formula C23H19F3N6O3 and a molecular weight of 484.44 g/mol. Its IUPAC name is 3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-4H-pyrimidin-1-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-4H-pyrimidin-1-yl]prop-2-enamide
PubChem CID66839384
Molecular FormulaC23H19F3N6O3
Molecular Weight484.44 g/mol
Exact Mass484.15
IUPAC Name3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-4H-pyrimidin-1-yl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NN2C=CCN(c3cc(F)c(F)c(F)c3)C2=O)cnc1-n1cnc(C)c1
InChIInChI=1S/C23H19F3N6O3/c1-14-12-30(13-28-14)22-19(35-2)8-15(11-27-22)4-5-20(33)29-32-7-3-6-31(23(32)34)16-9-17(24)21(26)18(25)10-16/h3-5,7-13H,6H2,1-2H3,(H,29,33)
InChIKeyUBCWLZFVSHZCQH-UHFFFAOYSA-N
XLogP3.50
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-4H-pyrimidin-1-yl]prop-2-enamide?
The IUPAC name of 3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-4H-pyrimidin-1-yl]prop-2-enamide (CID 66839384) is 3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-4H-pyrimidin-1-yl]prop-2-enamide.
What is the SMILES notation for 3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-4H-pyrimidin-1-yl]prop-2-enamide?
The canonical SMILES for 3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-4H-pyrimidin-1-yl]prop-2-enamide is COc1cc(C=CC(=O)NN2C=CCN(c3cc(F)c(F)c(F)c3)C2=O)cnc1-n1cnc(C)c1.
What is the InChIKey of 3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-4H-pyrimidin-1-yl]prop-2-enamide?
The InChIKey is UBCWLZFVSHZCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O3/c1-14-12-30(13-28-14)22-19(35-2)8-15(11-27-22)4-5-20(33)29-32-7-3-6-31(23(32)34)16-9-17(24)21(26)18(25)10-16/h3-5,7-13H,6H2,1-2H3,(H,29,33).
What are the key properties of 3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-4H-pyrimidin-1-yl]prop-2-enamide?
3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-4H-pyrimidin-1-yl]prop-2-enamide has a molecular weight of 484.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-4H-pyrimidin-1-yl]prop-2-enamide is sourced from PubChem (CID 66839384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).