methyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate

C12H11Cl2N5O2 — CID 788676

IUPACmethyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate
SMILESCOC(=O)CNc1nc(Cl)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H11Cl2N5O2/c1-21-9(20)6-15-11-17-10(14)18-12(19-11)16-8-4-2-7(13)3-5-8/h2-5H,6H2,1H3,(H2,15,16,17,18,19)
InChIKeyFGSGRWFZYDZXJS-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.51
Rot. Bonds5

About methyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate

methyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 788676) has the molecular formula C12H11Cl2N5O2 and a molecular weight of 328.16 g/mol. Its IUPAC name is methyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate
PubChem CID788676
Molecular FormulaC12H11Cl2N5O2
Molecular Weight328.16 g/mol
Exact Mass327.03
IUPAC Namemethyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate
SMILESCOC(=O)CNc1nc(Cl)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H11Cl2N5O2/c1-21-9(20)6-15-11-17-10(14)18-12(19-11)16-8-4-2-7(13)3-5-8/h2-5H,6H2,1H3,(H2,15,16,17,18,19)
InChIKeyFGSGRWFZYDZXJS-UHFFFAOYSA-N
XLogP2.51
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of methyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate (CID 788676) is methyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for methyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate is COC(=O)CNc1nc(Cl)nc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of methyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is FGSGRWFZYDZXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N5O2/c1-21-9(20)6-15-11-17-10(14)18-12(19-11)16-8-4-2-7(13)3-5-8/h2-5H,6H2,1H3,(H2,15,16,17,18,19).
What are the key properties of methyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate?
methyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 328.16 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 788676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).