methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate

C13H14N6O3S — CID 7415942

IUPACmethyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc(N)nc(N)n2)cc1
InChIInChI=1S/C13H14N6O3S/c1-22-10(21)7-2-4-8(5-3-7)16-9(20)6-23-13-18-11(14)17-12(15)19-13/h2-5H,6H2,1H3,(H,16,20)(H4,14,15,17,18,19)
InChIKeyQORNWNGUSHKLAE-UHFFFAOYSA-N
MW334.36 g/mol
LogP0.55
Rot. Bonds5

About methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 7415942) has the molecular formula C13H14N6O3S and a molecular weight of 334.36 g/mol. Its IUPAC name is methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID7415942
Molecular FormulaC13H14N6O3S
Molecular Weight334.36 g/mol
Exact Mass334.08
IUPAC Namemethyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc(N)nc(N)n2)cc1
InChIInChI=1S/C13H14N6O3S/c1-22-10(21)7-2-4-8(5-3-7)16-9(20)6-23-13-18-11(14)17-12(15)19-13/h2-5H,6H2,1H3,(H,16,20)(H4,14,15,17,18,19)
InChIKeyQORNWNGUSHKLAE-UHFFFAOYSA-N
XLogP0.55
TPSA146.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-bromophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 112777647
methyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 6404280
butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2627274
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 7415999
ethyl 4-amino-2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 3147961
methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 23854147
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3514032
methyl 4-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7730915
methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 1087819
ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 3312624
methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 9083102

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 7415942) is methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nc(N)nc(N)n2)cc1.
What is the InChIKey of methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is QORNWNGUSHKLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3S/c1-22-10(21)7-2-4-8(5-3-7)16-9(20)6-23-13-18-11(14)17-12(15)19-13/h2-5H,6H2,1H3,(H,16,20)(H4,14,15,17,18,19).
What are the key properties of methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 334.36 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 7415942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).