2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide

C21H23ClN6O3S — CID 55506036

IUPAC2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSCc2nc(N)nc(Nc3ccccc3C)n2)c(OC)cc1Cl
InChIInChI=1S/C21H23ClN6O3S/c1-12-6-4-5-7-14(12)25-21-27-18(26-20(23)28-21)10-32-11-19(29)24-15-9-16(30-2)13(22)8-17(15)31-3/h4-9H,10-11H2,1-3H3,(H,24,29)(H3,23,25,26,27,28)
InChIKeyONARUWVBJSJVCA-UHFFFAOYSA-N
MW474.97 g/mol
LogP4.05
Rot. Bonds9

About 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide

2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide (PubChem CID 55506036) has the molecular formula C21H23ClN6O3S and a molecular weight of 474.97 g/mol. Its IUPAC name is 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
PubChem CID55506036
Molecular FormulaC21H23ClN6O3S
Molecular Weight474.97 g/mol
Exact Mass474.12
IUPAC Name2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSCc2nc(N)nc(Nc3ccccc3C)n2)c(OC)cc1Cl
InChIInChI=1S/C21H23ClN6O3S/c1-12-6-4-5-7-14(12)25-21-27-18(26-20(23)28-21)10-32-11-19(29)24-15-9-16(30-2)13(22)8-17(15)31-3/h4-9H,10-11H2,1-3H3,(H,24,29)(H3,23,25,26,27,28)
InChIKeyONARUWVBJSJVCA-UHFFFAOYSA-N
XLogP4.05
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 9162762
2-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 40939941
6-[2-(2-chlorophenoxy)ethylsulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 24512371
2-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide
CID 26434861
(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide
CID 40789333
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 9438955
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 46332027
N-(5-chloro-2,4-dimethoxyphenyl)-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 55666455
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 8970967
N-(4-chloro-2,5-dimethoxyphenyl)-4-(2-methylanilino)pyridine-2-carboxamide
CID 109219056
N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 41473059
6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 32965151

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide (CID 55506036) is 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide is COc1cc(NC(=O)CSCc2nc(N)nc(Nc3ccccc3C)n2)c(OC)cc1Cl.
What is the InChIKey of 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide?
The InChIKey is ONARUWVBJSJVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O3S/c1-12-6-4-5-7-14(12)25-21-27-18(26-20(23)28-21)10-32-11-19(29)24-15-9-16(30-2)13(22)8-17(15)31-3/h4-9H,10-11H2,1-3H3,(H,24,29)(H3,23,25,26,27,28).
What are the key properties of 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide?
2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide has a molecular weight of 474.97 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 55506036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).