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

C29H22ClN5O5 — CID 121295464

IUPACmethyl 3-[6-[4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-3-pyridinyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(Oc3ccc(Nc4nc(=O)[nH]c(=O)n4Cc4ccc(Cl)cc4)cc3)nc2)c1
InChIInChI=1S/C29H22ClN5O5/c1-39-26(36)20-4-2-3-19(15-20)21-7-14-25(31-16-21)40-24-12-10-23(11-13-24)32-27-33-28(37)34-29(38)35(27)17-18-5-8-22(30)9-6-18/h2-16H,17H2,1H3,(H2,32,33,34,37,38)
InChIKeyODKZZHFIDIJWOL-UHFFFAOYSA-N
MW555.98 g/mol
LogP5.02
Rot. Bonds8

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

methyl 3-[6-[4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-3-pyridinyl]benzoate (PubChem CID 121295464) has the molecular formula C29H22ClN5O5 and a molecular weight of 555.98 g/mol. Its IUPAC name is methyl 3-[6-[4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-3-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[6-[4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-3-pyridinyl]benzoate
PubChem CID121295464
Molecular FormulaC29H22ClN5O5
Molecular Weight555.98 g/mol
Exact Mass555.13
IUPAC Namemethyl 3-[6-[4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-3-pyridinyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(Oc3ccc(Nc4nc(=O)[nH]c(=O)n4Cc4ccc(Cl)cc4)cc3)nc2)c1
InChIInChI=1S/C29H22ClN5O5/c1-39-26(36)20-4-2-3-19(15-20)21-7-14-25(31-16-21)40-24-12-10-23(11-13-24)32-27-33-28(37)34-29(38)35(27)17-18-5-8-22(30)9-6-18/h2-16H,17H2,1H3,(H2,32,33,34,37,38)
InChIKeyODKZZHFIDIJWOL-UHFFFAOYSA-N
XLogP5.02
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.98
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 3-[6-[4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-3-pyridinyl]benzoate with MolForge

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Related Compounds

methyl 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 121295672
methyl 3-[4-[[1-[(4-chlorophenyl)methyl]-5-(2-cyclohexyl-2-oxoethyl)-6-oxopyrimidin-2-yl]amino]phenoxy]benzoate
CID 158923190
cis-methyl (1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate
CID 166150437
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
1-[(4-chlorophenyl)methyl]-6-[(2-methyl-1-benzofuran-5-yl)amino]-1,3,5-triazine-2,4-dione
CID 58578605
1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-1,3,5-triazine-2,4-dione
CID 130278379
methyl 4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]benzoate
CID 58578816
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295474
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
3-[4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]cyclobutane-1-carboxylic acid
CID 121295392
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
6-[4-[[5-ethyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxamide
CID 118945736

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-3-pyridinyl]benzoate?
The IUPAC name of methyl 3-[6-[4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-3-pyridinyl]benzoate (CID 121295464) is methyl 3-[6-[4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-3-pyridinyl]benzoate.
What is the SMILES notation for methyl 3-[6-[4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-3-pyridinyl]benzoate?
The canonical SMILES for methyl 3-[6-[4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-3-pyridinyl]benzoate is COC(=O)c1cccc(-c2ccc(Oc3ccc(Nc4nc(=O)[nH]c(=O)n4Cc4ccc(Cl)cc4)cc3)nc2)c1.
What is the InChIKey of methyl 3-[6-[4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-3-pyridinyl]benzoate?
The InChIKey is ODKZZHFIDIJWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN5O5/c1-39-26(36)20-4-2-3-19(15-20)21-7-14-25(31-16-21)40-24-12-10-23(11-13-24)32-27-33-28(37)34-29(38)35(27)17-18-5-8-22(30)9-6-18/h2-16H,17H2,1H3,(H2,32,33,34,37,38).
What are the key properties of methyl 3-[6-[4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-3-pyridinyl]benzoate?
methyl 3-[6-[4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-3-pyridinyl]benzoate has a molecular weight of 555.98 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-3-pyridinyl]benzoate is sourced from PubChem (CID 121295464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).