methyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate

C21H20ClFN4O4 — CID 58578408

IUPACmethyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C21H20ClFN4O4/c1-12(2)27-20(29)25-19(24-15-8-9-16(17(22)10-15)18(28)31-3)26(21(27)30)11-13-4-6-14(23)7-5-13/h4-10,12H,11H2,1-3H3,(H,24,25,29)
InChIKeyUPIQRRIDCVZSEU-UHFFFAOYSA-N
MW446.87 g/mol
LogP3.36
Rot. Bonds6

About methyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate

methyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 58578408) has the molecular formula C21H20ClFN4O4 and a molecular weight of 446.87 g/mol. Its IUPAC name is methyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID58578408
Molecular FormulaC21H20ClFN4O4
Molecular Weight446.87 g/mol
Exact Mass446.12
IUPAC Namemethyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C21H20ClFN4O4/c1-12(2)27-20(29)25-19(24-15-8-9-16(17(22)10-15)18(28)31-3)26(21(27)30)11-13-4-6-14(23)7-5-13/h4-10,12H,11H2,1-3H3,(H,24,25,29)
InChIKeyUPIQRRIDCVZSEU-UHFFFAOYSA-N
XLogP3.36
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate 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 methyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate (CID 58578408) is methyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(F)cc2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is UPIQRRIDCVZSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O4/c1-12(2)27-20(29)25-19(24-15-8-9-16(17(22)10-15)18(28)31-3)26(21(27)30)11-13-4-6-14(23)7-5-13/h4-10,12H,11H2,1-3H3,(H,24,25,29).
What are the key properties of methyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate?
methyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 446.87 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[[1-[(4-fluorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 58578408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).