methyl 5-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-propan-2-yl-1,2,4-triazin-3-yl]amino]phenoxy]pyridine-3-carboxylate

C26H24ClN5O4 — CID 121372569

IUPACmethyl 5-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-propan-2-yl-1,2,4-triazin-3-yl]amino]phenoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Oc2ccc(Nc3nnc(C(C)C)c(=O)n3Cc3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C26H24ClN5O4/c1-16(2)23-24(33)32(15-17-4-6-19(27)7-5-17)26(31-30-23)29-20-8-10-21(11-9-20)36-22-12-18(13-28-14-22)25(34)35-3/h4-14,16H,15H2,1-3H3,(H,29,31)
InChIKeyUELSAWQCIDPZCX-UHFFFAOYSA-N
MW505.96 g/mol
LogP5.18
Rot. Bonds8

About methyl 5-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-propan-2-yl-1,2,4-triazin-3-yl]amino]phenoxy]pyridine-3-carboxylate

methyl 5-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-propan-2-yl-1,2,4-triazin-3-yl]amino]phenoxy]pyridine-3-carboxylate (PubChem CID 121372569) has the molecular formula C26H24ClN5O4 and a molecular weight of 505.96 g/mol. Its IUPAC name is methyl 5-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-propan-2-yl-1,2,4-triazin-3-yl]amino]phenoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-propan-2-yl-1,2,4-triazin-3-yl]amino]phenoxy]pyridine-3-carboxylate
PubChem CID121372569
Molecular FormulaC26H24ClN5O4
Molecular Weight505.96 g/mol
Exact Mass505.15
IUPAC Namemethyl 5-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-propan-2-yl-1,2,4-triazin-3-yl]amino]phenoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Oc2ccc(Nc3nnc(C(C)C)c(=O)n3Cc3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C26H24ClN5O4/c1-16(2)23-24(33)32(15-17-4-6-19(27)7-5-17)26(31-30-23)29-20-8-10-21(11-9-20)36-22-12-18(13-28-14-22)25(34)35-3/h4-14,16H,15H2,1-3H3,(H,29,31)
InChIKeyUELSAWQCIDPZCX-UHFFFAOYSA-N
XLogP5.18
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.96
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-propan-2-yl-1,2,4-triazin-3-yl]amino]phenoxy]pyridine-3-carboxylate 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

5-[4-[[5-[(2S)-butan-2-yl]-1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylic acid
CID 130278369
methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 121295638
methyl 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoate
CID 158923190
methyl 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate
CID 58578816
5-[4-[[1-[(5-chloro-2-pyridinyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylic acid
CID 130278609
methyl 2-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]phenyl]acetate
CID 160775736
4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide
CID 118685869
3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoic acid;5-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]pyridine-3-carboxylic acid
CID 158528164
methyl 6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylate
CID 130278430
6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxylic acid
CID 121372575
3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid
CID 121372552
6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxamide
CID 121372586

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-propan-2-yl-1,2,4-triazin-3-yl]amino]phenoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-propan-2-yl-1,2,4-triazin-3-yl]amino]phenoxy]pyridine-3-carboxylate (CID 121372569) is methyl 5-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-propan-2-yl-1,2,4-triazin-3-yl]amino]phenoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-propan-2-yl-1,2,4-triazin-3-yl]amino]phenoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-propan-2-yl-1,2,4-triazin-3-yl]amino]phenoxy]pyridine-3-carboxylate is COC(=O)c1cncc(Oc2ccc(Nc3nnc(C(C)C)c(=O)n3Cc3ccc(Cl)cc3)cc2)c1.
What is the InChIKey of methyl 5-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-propan-2-yl-1,2,4-triazin-3-yl]amino]phenoxy]pyridine-3-carboxylate?
The InChIKey is UELSAWQCIDPZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O4/c1-16(2)23-24(33)32(15-17-4-6-19(27)7-5-17)26(31-30-23)29-20-8-10-21(11-9-20)36-22-12-18(13-28-14-22)25(34)35-3/h4-14,16H,15H2,1-3H3,(H,29,31).
What are the key properties of methyl 5-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-propan-2-yl-1,2,4-triazin-3-yl]amino]phenoxy]pyridine-3-carboxylate?
methyl 5-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-propan-2-yl-1,2,4-triazin-3-yl]amino]phenoxy]pyridine-3-carboxylate has a molecular weight of 505.96 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-propan-2-yl-1,2,4-triazin-3-yl]amino]phenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 121372569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).