2-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide

C18H26N6O2S — CID 40939941

IUPAC2-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
SMILESCOc1ccccc1Nc1nc(N)nc(CSCC(=O)N[C@@H](C)C(C)C)n1
InChIInChI=1S/C18H26N6O2S/c1-11(2)12(3)20-16(25)10-27-9-15-22-17(19)24-18(23-15)21-13-7-5-6-8-14(13)26-4/h5-8,11-12H,9-10H2,1-4H3,(H,20,25)(H3,19,21,22,23,24)/t12-/m0/s1
InChIKeyJYPZEYNDPHCODW-LBPRGKRZSA-N
MW390.51 g/mol
LogP2.60
Rot. Bonds9

About 2-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide

2-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide (PubChem CID 40939941) has the molecular formula C18H26N6O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
PubChem CID40939941
Molecular FormulaC18H26N6O2S
Molecular Weight390.51 g/mol
Exact Mass390.18
IUPAC Name2-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
SMILESCOc1ccccc1Nc1nc(N)nc(CSCC(=O)N[C@@H](C)C(C)C)n1
InChIInChI=1S/C18H26N6O2S/c1-11(2)12(3)20-16(25)10-27-9-15-22-17(19)24-18(23-15)21-13-7-5-6-8-14(13)26-4/h5-8,11-12H,9-10H2,1-4H3,(H,20,25)(H3,19,21,22,23,24)/t12-/m0/s1
InChIKeyJYPZEYNDPHCODW-LBPRGKRZSA-N
XLogP2.60
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 8970304
2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 55506036
6-[2-(2-chlorophenoxy)ethylsulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 24512371
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methoxyphenoxy)propanoate
CID 46509712
2-N-(2-methoxyphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 644453
[4-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 35221728
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethylpiperidine-1-carbodithioate
CID 4014018
2-[4-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]phenol
CID 46630872
6-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 55444576
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl oxolane-2-carboxylate
CID 42921235
2-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide
CID 26434861
2-N-(2-methoxyphenyl)-6-(pyrrolidin-1-ium-1-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 7230327

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide (CID 40939941) is 2-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide is COc1ccccc1Nc1nc(N)nc(CSCC(=O)N[C@@H](C)C(C)C)n1.
What is the InChIKey of 2-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide?
The InChIKey is JYPZEYNDPHCODW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26N6O2S/c1-11(2)12(3)20-16(25)10-27-9-15-22-17(19)24-18(23-15)21-13-7-5-6-8-14(13)26-4/h5-8,11-12H,9-10H2,1-4H3,(H,20,25)(H3,19,21,22,23,24)/t12-/m0/s1.
What are the key properties of 2-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide?
2-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide has a molecular weight of 390.51 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 40939941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).