N-[3-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-hydroxypropyl]-2-(2-methoxyethoxy)acetamide

C17H22Cl2N6O4 — CID 126643299

IUPACN-[3-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-hydroxypropyl]-2-(2-methoxyethoxy)acetamide
SMILESCOCCOCC(=O)NCC(O)CNc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C17H22Cl2N6O4/c1-28-5-6-29-9-13(27)21-7-10(26)8-22-17-23-16(20)15(24-25-17)11-3-2-4-12(18)14(11)19/h2-4,10,26H,5-9H2,1H3,(H,21,27)(H3,20,22,23,25)
InChIKeyBPRNQHNMRUYCPE-UHFFFAOYSA-N
MW445.31 g/mol
LogP0.98
Rot. Bonds11

About N-[3-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-hydroxypropyl]-2-(2-methoxyethoxy)acetamide

N-[3-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-hydroxypropyl]-2-(2-methoxyethoxy)acetamide (PubChem CID 126643299) has the molecular formula C17H22Cl2N6O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is N-[3-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-hydroxypropyl]-2-(2-methoxyethoxy)acetamide.

Molecular Properties

Compound NameN-[3-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-hydroxypropyl]-2-(2-methoxyethoxy)acetamide
PubChem CID126643299
Molecular FormulaC17H22Cl2N6O4
Molecular Weight445.31 g/mol
Exact Mass444.11
IUPAC NameN-[3-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-hydroxypropyl]-2-(2-methoxyethoxy)acetamide
SMILESCOCCOCC(=O)NCC(O)CNc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C17H22Cl2N6O4/c1-28-5-6-29-9-13(27)21-7-10(26)8-22-17-23-16(20)15(24-25-17)11-3-2-4-12(18)14(11)19/h2-4,10,26H,5-9H2,1H3,(H,21,27)(H3,20,22,23,25)
InChIKeyBPRNQHNMRUYCPE-UHFFFAOYSA-N
XLogP0.98
TPSA144.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methyl carbonate
CID 118166347
CID 162033719
CID 162033719
4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-1-[2-(2-methoxyethoxy)ethoxy]butan-2-ol
CID 147018459
2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-methylpropanoic acid
CID 118166248
2-[2-[[5-amino-6-(3-chloro-2-methylphenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methanesulfonate
CID 144867790
6-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-1,2,4-triazin-3-amine
CID 158135296
2-[[6-amino-3-bromo-5-(2,3-dichlorophenyl)pyrazin-2-yl]amino]ethyl carbamate
CID 175443022
4-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-1-methoxybutan-2-ol;3-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]oxypropane-1,2-diol;3-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-2,2-dimethylpropan-1-ol;2-[3-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-2,2-dimethylpropoxy]ethanol;2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]methyl]propane-1,3-diol;2-[3-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]propoxy]propane-1,3-diol;6-(2,3-dichlorophenyl)-3-[3-(1,3-dimethoxypropan-2-yloxy)propyl]-1,2,4-triazin-5-amine
CID 159419684
2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
CID 58607973
(2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 118190245
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-methoxyethoxy)acetamide
CID 103601969
2-chloro-6-[[2-(2-methoxyethoxy)acetyl]amino]benzoic acid
CID 63724965

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-hydroxypropyl]-2-(2-methoxyethoxy)acetamide?
The IUPAC name of N-[3-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-hydroxypropyl]-2-(2-methoxyethoxy)acetamide (CID 126643299) is N-[3-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-hydroxypropyl]-2-(2-methoxyethoxy)acetamide.
What is the SMILES notation for N-[3-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-hydroxypropyl]-2-(2-methoxyethoxy)acetamide?
The canonical SMILES for N-[3-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-hydroxypropyl]-2-(2-methoxyethoxy)acetamide is COCCOCC(=O)NCC(O)CNc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.
What is the InChIKey of N-[3-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-hydroxypropyl]-2-(2-methoxyethoxy)acetamide?
The InChIKey is BPRNQHNMRUYCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N6O4/c1-28-5-6-29-9-13(27)21-7-10(26)8-22-17-23-16(20)15(24-25-17)11-3-2-4-12(18)14(11)19/h2-4,10,26H,5-9H2,1H3,(H,21,27)(H3,20,22,23,25).
What are the key properties of N-[3-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-hydroxypropyl]-2-(2-methoxyethoxy)acetamide?
N-[3-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-hydroxypropyl]-2-(2-methoxyethoxy)acetamide has a molecular weight of 445.31 g/mol, XLogP of 0.98, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]-2-hydroxypropyl]-2-(2-methoxyethoxy)acetamide is sourced from PubChem (CID 126643299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).