2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]-N,N-dimethyl-2-phenylacetamide;ethanesulfonic acid

C23H31ClN6O5S — CID 87995723

IUPAC2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]-N,N-dimethyl-2-phenylacetamide;ethanesulfonic acid
SMILESCCS(=O)(=O)O.CN(C)C(=O)C(Oc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1Cl)c1ccccc1
InChIInChI=1S/C21H25ClN6O2.C2H6O3S/c1-21(2)26-19(23)25-20(24)28(21)14-10-11-16(15(22)12-14)30-17(18(29)27(3)4)13-8-6-5-7-9-13;1-2-6(3,4)5/h5-12,17H,1-4H3,(H4,23,24,25,26);2H2,1H3,(H,3,4,5)
InChIKeyUBVXJCHQRULIES-UHFFFAOYSA-N
MW539.06 g/mol
LogP2.63
Rot. Bonds6

About 2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]-N,N-dimethyl-2-phenylacetamide;ethanesulfonic acid

2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]-N,N-dimethyl-2-phenylacetamide;ethanesulfonic acid (PubChem CID 87995723) has the molecular formula C23H31ClN6O5S and a molecular weight of 539.06 g/mol. Its IUPAC name is 2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]-N,N-dimethyl-2-phenylacetamide;ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]-N,N-dimethyl-2-phenylacetamide;ethanesulfonic acid
PubChem CID87995723
Molecular FormulaC23H31ClN6O5S
Molecular Weight539.06 g/mol
Exact Mass538.18
IUPAC Name2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]-N,N-dimethyl-2-phenylacetamide;ethanesulfonic acid
SMILESCCS(=O)(=O)O.CN(C)C(=O)C(Oc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1Cl)c1ccccc1
InChIInChI=1S/C21H25ClN6O2.C2H6O3S/c1-21(2)26-19(23)25-20(24)28(21)14-10-11-16(15(22)12-14)30-17(18(29)27(3)4)13-8-6-5-7-9-13;1-2-6(3,4)5/h5-12,17H,1-4H3,(H4,23,24,25,26);2H2,1H3,(H,3,4,5)
InChIKeyUBVXJCHQRULIES-UHFFFAOYSA-N
XLogP2.63
TPSA163.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.06
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]-N,N-dimethyl-2-phenylacetamide;ethanesulfonic acid?
The IUPAC name of 2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]-N,N-dimethyl-2-phenylacetamide;ethanesulfonic acid (CID 87995723) is 2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]-N,N-dimethyl-2-phenylacetamide;ethanesulfonic acid.
What is the SMILES notation for 2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]-N,N-dimethyl-2-phenylacetamide;ethanesulfonic acid?
The canonical SMILES for 2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]-N,N-dimethyl-2-phenylacetamide;ethanesulfonic acid is CCS(=O)(=O)O.CN(C)C(=O)C(Oc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1Cl)c1ccccc1.
What is the InChIKey of 2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]-N,N-dimethyl-2-phenylacetamide;ethanesulfonic acid?
The InChIKey is UBVXJCHQRULIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2.C2H6O3S/c1-21(2)26-19(23)25-20(24)28(21)14-10-11-16(15(22)12-14)30-17(18(29)27(3)4)13-8-6-5-7-9-13;1-2-6(3,4)5/h5-12,17H,1-4H3,(H4,23,24,25,26);2H2,1H3,(H,3,4,5).
What are the key properties of 2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]-N,N-dimethyl-2-phenylacetamide;ethanesulfonic acid?
2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]-N,N-dimethyl-2-phenylacetamide;ethanesulfonic acid has a molecular weight of 539.06 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]-N,N-dimethyl-2-phenylacetamide;ethanesulfonic acid is sourced from PubChem (CID 87995723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).