2-[4-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-(4-hydroxy-2-methoxyphenyl)methyl]phenoxy]-N-methylacetamide

C20H19Cl2N5O4 — CID 142072161

IUPAC2-[4-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-(4-hydroxy-2-methoxyphenyl)methyl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(C(Nc2nc(Cl)nc(Cl)n2)c2ccc(O)cc2OC)cc1
InChIInChI=1S/C20H19Cl2N5O4/c1-23-16(29)10-31-13-6-3-11(4-7-13)17(14-8-5-12(28)9-15(14)30-2)24-20-26-18(21)25-19(22)27-20/h3-9,17,28H,10H2,1-2H3,(H,23,29)(H,24,25,26,27)
InChIKeyDFQLKZCGTUCSMO-UHFFFAOYSA-N
MW464.31 g/mol
LogP3.22
Rot. Bonds8

About 2-[4-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-(4-hydroxy-2-methoxyphenyl)methyl]phenoxy]-N-methylacetamide

2-[4-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-(4-hydroxy-2-methoxyphenyl)methyl]phenoxy]-N-methylacetamide (PubChem CID 142072161) has the molecular formula C20H19Cl2N5O4 and a molecular weight of 464.31 g/mol. Its IUPAC name is 2-[4-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-(4-hydroxy-2-methoxyphenyl)methyl]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-(4-hydroxy-2-methoxyphenyl)methyl]phenoxy]-N-methylacetamide
PubChem CID142072161
Molecular FormulaC20H19Cl2N5O4
Molecular Weight464.31 g/mol
Exact Mass463.08
IUPAC Name2-[4-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-(4-hydroxy-2-methoxyphenyl)methyl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(C(Nc2nc(Cl)nc(Cl)n2)c2ccc(O)cc2OC)cc1
InChIInChI=1S/C20H19Cl2N5O4/c1-23-16(29)10-31-13-6-3-11(4-7-13)17(14-8-5-12(28)9-15(14)30-2)24-20-26-18(21)25-19(22)27-20/h3-9,17,28H,10H2,1-2H3,(H,23,29)(H,24,25,26,27)
InChIKeyDFQLKZCGTUCSMO-UHFFFAOYSA-N
XLogP3.22
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[bis(4-methylphenyl)methyl]-2-[4-[[[4-chloro-6-(1-phenylethylamino)-1,3,5-triazin-2-yl]amino]-(2,4-dimethoxyphenyl)methyl]phenoxy]acetamide
CID 21363515
2-(4-methoxyphenoxy)-N-methylacetamide
CID 606867
N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetamide
CID 142609037
N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-[[4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]phenoxy]acetamide
CID 59099924
2-[4-[(S)-(2,4-dimethoxyphenyl)-formamidomethyl]phenoxy]acetic acid
CID 87765719
2-(3,5-dichlorophenoxy)-N-methylacetamide
CID 7848470
1-[4-[(tert-butylamino)-[4-(hydroxymethyl)-2-methoxyphenyl]methyl]phenoxy]-5,5-dimethylhexan-2-one
CID 58390414
9H-fluoren-9-ylmethyl N-[(2S)-1-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate
CID 51341211
methyl 5-chloro-2-methoxy-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 19170715
N-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(4-propan-2-ylphenoxy)acetamide
CID 54784583
N-methyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 47119130
2-[5-methoxy-2-[1-(propylamino)ethyl]phenoxy]-N-methylacetamide
CID 82000648

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-(4-hydroxy-2-methoxyphenyl)methyl]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-(4-hydroxy-2-methoxyphenyl)methyl]phenoxy]-N-methylacetamide (CID 142072161) is 2-[4-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-(4-hydroxy-2-methoxyphenyl)methyl]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-(4-hydroxy-2-methoxyphenyl)methyl]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-(4-hydroxy-2-methoxyphenyl)methyl]phenoxy]-N-methylacetamide is CNC(=O)COc1ccc(C(Nc2nc(Cl)nc(Cl)n2)c2ccc(O)cc2OC)cc1.
What is the InChIKey of 2-[4-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-(4-hydroxy-2-methoxyphenyl)methyl]phenoxy]-N-methylacetamide?
The InChIKey is DFQLKZCGTUCSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O4/c1-23-16(29)10-31-13-6-3-11(4-7-13)17(14-8-5-12(28)9-15(14)30-2)24-20-26-18(21)25-19(22)27-20/h3-9,17,28H,10H2,1-2H3,(H,23,29)(H,24,25,26,27).
What are the key properties of 2-[4-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-(4-hydroxy-2-methoxyphenyl)methyl]phenoxy]-N-methylacetamide?
2-[4-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-(4-hydroxy-2-methoxyphenyl)methyl]phenoxy]-N-methylacetamide has a molecular weight of 464.31 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-(4-hydroxy-2-methoxyphenyl)methyl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 142072161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).