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

C21H21ClN4O4 — CID 58578816

IUPACmethyl 4-[[1-[(4-chlorophenyl)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(Cl)cc2)cc1
InChIInChI=1S/C21H21ClN4O4/c1-13(2)26-20(28)24-19(23-17-10-6-15(7-11-17)18(27)30-3)25(21(26)29)12-14-4-8-16(22)9-5-14/h4-11,13H,12H2,1-3H3,(H,23,24,28)
InChIKeyUDKRZHKBWBJIRH-UHFFFAOYSA-N
MW428.88 g/mol
LogP3.22
Rot. Bonds6

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

methyl 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 58578816) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is methyl 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID58578816
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC Namemethyl 4-[[1-[(4-chlorophenyl)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(Cl)cc2)cc1
InChIInChI=1S/C21H21ClN4O4/c1-13(2)26-20(28)24-19(23-17-10-6-15(7-11-17)18(27)30-3)25(21(26)29)12-14-4-8-16(22)9-5-14/h4-11,13H,12H2,1-3H3,(H,23,24,28)
InChIKeyUDKRZHKBWBJIRH-UHFFFAOYSA-N
XLogP3.22
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[1-[(4-chlorophenyl)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

Related Compounds

1-[(4-chlorophenyl)methyl]-6-(4-ethylanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578869
6-(4-chloroanilino)-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578682
1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 58578665
N-benzyl-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzamide
CID 56655622
4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzonitrile
CID 58578500
1-[(4-methoxyphenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 58578763
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
1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578835
methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 58578937
ethyl 2-[2-chloro-4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]phenoxy]acetate
CID 58578645
1-[(4-chlorophenyl)methyl]-6-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)amino]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578736
6-(4-tert-butylanilino)-1-[(4-methylphenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578847

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate (CID 58578816) is methyl 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-[(4-chlorophenyl)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(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is UDKRZHKBWBJIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-13(2)26-20(28)24-19(23-17-10-6-15(7-11-17)18(27)30-3)25(21(26)29)12-14-4-8-16(22)9-5-14/h4-11,13H,12H2,1-3H3,(H,23,24,28).
What are the key properties of methyl 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate?
methyl 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 428.88 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 58578816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).