2-[[4-(2,3-dimethylanilino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]acetic acid

C15H18N4O3S — CID 13413763

IUPAC2-[[4-(2,3-dimethylanilino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]acetic acid
SMILESCCOc1nc(Nc2cccc(C)c2C)nc(SCC(=O)O)n1
InChIInChI=1S/C15H18N4O3S/c1-4-22-14-17-13(18-15(19-14)23-8-12(20)21)16-11-7-5-6-9(2)10(11)3/h5-7H,4,8H2,1-3H3,(H,20,21)(H,16,17,18,19)
InChIKeySLZMWMXHRPGWDS-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.81
Rot. Bonds7

About 2-[[4-(2,3-dimethylanilino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]acetic acid

2-[[4-(2,3-dimethylanilino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]acetic acid (PubChem CID 13413763) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[[4-(2,3-dimethylanilino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2,3-dimethylanilino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]acetic acid
PubChem CID13413763
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name2-[[4-(2,3-dimethylanilino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]acetic acid
SMILESCCOc1nc(Nc2cccc(C)c2C)nc(SCC(=O)O)n1
InChIInChI=1S/C15H18N4O3S/c1-4-22-14-17-13(18-15(19-14)23-8-12(20)21)16-11-7-5-6-9(2)10(11)3/h5-7H,4,8H2,1-3H3,(H,20,21)(H,16,17,18,19)
InChIKeySLZMWMXHRPGWDS-UHFFFAOYSA-N
XLogP2.81
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(2,3-dimethylanilino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-Chloro-6-(2,3-dimethylanilino)-1,3,5-triazin-2-yl]oxy]acetic acid
CID 13413762
Methyl 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetate
CID 8088897
2-[[4-Ethyl-6-(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
CID 57548426
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7415835
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 7415838
Ethyl 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetate
CID 18079034
2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 21371534
2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 21371599
2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 23790265
Ethyl 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetate
CID 24352812
Methyl 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetate
CID 24385526
2-({4-(Dimethylamino)-6-[(3,4-dimethylphenyl)amino]-1,3,5-triazin-2-yl}thio)acetamide
CID 27136726

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dimethylanilino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2,3-dimethylanilino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]acetic acid (CID 13413763) is 2-[[4-(2,3-dimethylanilino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2,3-dimethylanilino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2,3-dimethylanilino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]acetic acid is CCOc1nc(Nc2cccc(C)c2C)nc(SCC(=O)O)n1.
What is the InChIKey of 2-[[4-(2,3-dimethylanilino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The InChIKey is SLZMWMXHRPGWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-4-22-14-17-13(18-15(19-14)23-8-12(20)21)16-11-7-5-6-9(2)10(11)3/h5-7H,4,8H2,1-3H3,(H,20,21)(H,16,17,18,19).
What are the key properties of 2-[[4-(2,3-dimethylanilino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
2-[[4-(2,3-dimethylanilino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]acetic acid has a molecular weight of 334.40 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dimethylanilino)-6-ethoxy-1,3,5-triazin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 13413763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).