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

C20H17ClF3N3O2 — CID 134290995

IUPAC2-(4-chloro-2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(C)c(Cl)cc2C)nc1=O
InChIInChI=1S/C20H17ClF3N3O2/c1-10-5-16(11(2)4-13(10)21)25-20-26-19(28)17(29-3)9-27(20)8-12-6-14(22)18(24)15(23)7-12/h4-7,9H,8H2,1-3H3,(H,25,26,28)
InChIKeyDAIWWMUVEUCGSV-UHFFFAOYSA-N
MW423.82 g/mol
LogP4.73
Rot. Bonds5

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

2-(4-chloro-2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134290995) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is 2-(4-chloro-2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chloro-2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134290995
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name2-(4-chloro-2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(C)c(Cl)cc2C)nc1=O
InChIInChI=1S/C20H17ClF3N3O2/c1-10-5-16(11(2)4-13(10)21)25-20-26-19(28)17(29-3)9-27(20)8-12-6-14(22)18(24)15(23)7-12/h4-7,9H,8H2,1-3H3,(H,25,26,28)
InChIKeyDAIWWMUVEUCGSV-UHFFFAOYSA-N
XLogP4.73
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-(4-chloro-2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134290995) is 2-(4-chloro-2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-(4-chloro-2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-(4-chloro-2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is COc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(C)c(Cl)cc2C)nc1=O.
What is the InChIKey of 2-(4-chloro-2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is DAIWWMUVEUCGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c1-10-5-16(11(2)4-13(10)21)25-20-26-19(28)17(29-3)9-27(20)8-12-6-14(22)18(24)15(23)7-12/h4-7,9H,8H2,1-3H3,(H,25,26,28).
What are the key properties of 2-(4-chloro-2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-(4-chloro-2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 423.82 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-dimethylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134290995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).