5-methyl-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C25H21F3N4O2 — CID 134291406

IUPAC5-methyl-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1ccc(-c2cccn(C)c2=O)cc1Nc1nc(=O)c(C)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C25H21F3N4O2/c1-14-6-7-17(18-5-4-8-31(3)24(18)34)11-21(14)29-25-30-23(33)15(2)12-32(25)13-16-9-19(26)22(28)20(27)10-16/h4-12H,13H2,1-3H3,(H,29,30,33)
InChIKeyXGODQZZKEZQJFG-UHFFFAOYSA-N
MW466.46 g/mol
LogP4.44
Rot. Bonds5

About 5-methyl-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

5-methyl-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291406) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 5-methyl-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291406
Molecular FormulaC25H21F3N4O2
Molecular Weight466.46 g/mol
Exact Mass466.16
IUPAC Name5-methyl-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1ccc(-c2cccn(C)c2=O)cc1Nc1nc(=O)c(C)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C25H21F3N4O2/c1-14-6-7-17(18-5-4-8-31(3)24(18)34)11-21(14)29-25-30-23(33)15(2)12-32(25)13-16-9-19(26)22(28)20(27)10-16/h4-12H,13H2,1-3H3,(H,29,30,33)
InChIKeyXGODQZZKEZQJFG-UHFFFAOYSA-N
XLogP4.44
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 54.44
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 5-methyl-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-methyl-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291406) is 5-methyl-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-methyl-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cc1ccc(-c2cccn(C)c2=O)cc1Nc1nc(=O)c(C)cn1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-methyl-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is XGODQZZKEZQJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2/c1-14-6-7-17(18-5-4-8-31(3)24(18)34)11-21(14)29-25-30-23(33)15(2)12-32(25)13-16-9-19(26)22(28)20(27)10-16/h4-12H,13H2,1-3H3,(H,29,30,33).
What are the key properties of 5-methyl-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-methyl-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 466.46 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).