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

C23H23F3N4O3 — CID 134291020

IUPAC5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(N3CCOCC3)ccc2C)nc1=O
InChIInChI=1S/C23H23F3N4O3/c1-14-3-4-16(29-5-7-33-8-6-29)11-19(14)27-23-28-22(31)20(32-2)13-30(23)12-15-9-17(24)21(26)18(25)10-15/h3-4,9-11,13H,5-8,12H2,1-2H3,(H,27,28,31)
InChIKeyFOQFWPDSPZIRFL-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.61
Rot. Bonds6

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

5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291020) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291020
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(N3CCOCC3)ccc2C)nc1=O
InChIInChI=1S/C23H23F3N4O3/c1-14-3-4-16(29-5-7-33-8-6-29)11-19(14)27-23-28-22(31)20(32-2)13-30(23)12-15-9-17(24)21(26)18(25)10-15/h3-4,9-11,13H,5-8,12H2,1-2H3,(H,27,28,31)
InChIKeyFOQFWPDSPZIRFL-UHFFFAOYSA-N
XLogP3.61
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291020) is 5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is COc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(N3CCOCC3)ccc2C)nc1=O.
What is the InChIKey of 5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is FOQFWPDSPZIRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-14-3-4-16(29-5-7-33-8-6-29)11-19(14)27-23-28-22(31)20(32-2)13-30(23)12-15-9-17(24)21(26)18(25)10-15/h3-4,9-11,13H,5-8,12H2,1-2H3,(H,27,28,31).
What are the key properties of 5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 460.46 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).