ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]acetate

C12H19N5O5 — CID 56696110

IUPACethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(NCC(=O)OCC)nc(OC)n1
InChIInChI=1S/C12H19N5O5/c1-4-21-8(18)6-13-10-15-11(17-12(16-10)20-3)14-7-9(19)22-5-2/h4-7H2,1-3H3,(H2,13,14,15,16,17)
InChIKeyPCNZTMFHCCYHRS-UHFFFAOYSA-N
MW313.31 g/mol
LogP-0.17
Rot. Bonds9

About ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]acetate

ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 56696110) has the molecular formula C12H19N5O5 and a molecular weight of 313.31 g/mol. Its IUPAC name is ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]acetate
PubChem CID56696110
Molecular FormulaC12H19N5O5
Molecular Weight313.31 g/mol
Exact Mass313.14
IUPAC Nameethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(NCC(=O)OCC)nc(OC)n1
InChIInChI=1S/C12H19N5O5/c1-4-21-8(18)6-13-10-15-11(17-12(16-10)20-3)14-7-9(19)22-5-2/h4-7H2,1-3H3,(H2,13,14,15,16,17)
InChIKeyPCNZTMFHCCYHRS-UHFFFAOYSA-N
XLogP-0.17
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]acetate (CID 56696110) is ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]acetate is CCOC(=O)CNc1nc(NCC(=O)OCC)nc(OC)n1.
What is the InChIKey of ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is PCNZTMFHCCYHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O5/c1-4-21-8(18)6-13-10-15-11(17-12(16-10)20-3)14-7-9(19)22-5-2/h4-7H2,1-3H3,(H2,13,14,15,16,17).
What are the key properties of ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]acetate?
ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 313.31 g/mol, XLogP of -0.17, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 56696110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).