2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide

C20H17F3N4O3 — CID 134290906

IUPAC2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide
SMILESCOc1ccc(Nc2nc(=O)c(C(N)=O)cn2Cc2cc(F)c(F)c(F)c2)c(C)c1
InChIInChI=1S/C20H17F3N4O3/c1-10-5-12(30-2)3-4-16(10)25-20-26-19(29)13(18(24)28)9-27(20)8-11-6-14(21)17(23)15(22)7-11/h3-7,9H,8H2,1-2H3,(H2,24,28)(H,25,26,29)
InChIKeyVFROCPSJBUUNOG-UHFFFAOYSA-N
MW418.38 g/mol
LogP2.87
Rot. Bonds6

About 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide

2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 134290906) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide
PubChem CID134290906
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide
SMILESCOc1ccc(Nc2nc(=O)c(C(N)=O)cn2Cc2cc(F)c(F)c(F)c2)c(C)c1
InChIInChI=1S/C20H17F3N4O3/c1-10-5-12(30-2)3-4-16(10)25-20-26-19(29)13(18(24)28)9-27(20)8-11-6-14(21)17(23)15(22)7-11/h3-7,9H,8H2,1-2H3,(H2,24,28)(H,25,26,29)
InChIKeyVFROCPSJBUUNOG-UHFFFAOYSA-N
XLogP2.87
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate
CID 134291177
1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
CID 160805428
5-fluoro-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291510
1-[(3,4-difluorophenyl)methyl]-2-(4-methoxy-2,5-dimethylanilino)-4-oxopyrimidine-5-carboxamide
CID 134291171
3-(4-methoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid
CID 134291787
3-(4-methoxy-2-methylanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134291795
5-fluoro-2-[2-methyl-4-(trifluoromethoxy)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291016
2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3-ethyl-4,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 166805151
5-methoxy-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291142
1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134464281
1-[(3-fluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
CID 134290575
2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291008

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide (CID 134290906) is 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide is COc1ccc(Nc2nc(=O)c(C(N)=O)cn2Cc2cc(F)c(F)c(F)c2)c(C)c1.
What is the InChIKey of 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is VFROCPSJBUUNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-10-5-12(30-2)3-4-16(10)25-20-26-19(29)13(18(24)28)9-27(20)8-11-6-14(21)17(23)15(22)7-11/h3-7,9H,8H2,1-2H3,(H2,24,28)(H,25,26,29).
What are the key properties of 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide?
2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 418.38 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 134290906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).