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

C21H30N6O12 — CID 67194953

IUPACmethyl 2-[[4,6-bis[bis(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)c1nc(N(CC(=O)OC)CC(=O)OC)nc(N(CC(=O)OC)CC(=O)OC)n1
InChIInChI=1S/C21H30N6O12/c1-34-13(28)7-25(8-14(29)35-2)19-22-20(26(9-15(30)36-3)10-16(31)37-4)24-21(23-19)27(11-17(32)38-5)12-18(33)39-6/h7-12H2,1-6H3
InChIKeyOGBRLRKKGVQKOW-UHFFFAOYSA-N
MW558.50 g/mol
LogP-2.67
Rot. Bonds15

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

methyl 2-[[4,6-bis[bis(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 67194953) has the molecular formula C21H30N6O12 and a molecular weight of 558.50 g/mol. Its IUPAC name is methyl 2-[[4,6-bis[bis(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4,6-bis[bis(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID67194953
Molecular FormulaC21H30N6O12
Molecular Weight558.50 g/mol
Exact Mass558.19
IUPAC Namemethyl 2-[[4,6-bis[bis(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)c1nc(N(CC(=O)OC)CC(=O)OC)nc(N(CC(=O)OC)CC(=O)OC)n1
InChIInChI=1S/C21H30N6O12/c1-34-13(28)7-25(8-14(29)35-2)19-22-20(26(9-15(30)36-3)10-16(31)37-4)24-21(23-19)27(11-17(32)38-5)12-18(33)39-6/h7-12H2,1-6H3
InChIKeyOGBRLRKKGVQKOW-UHFFFAOYSA-N
XLogP-2.67
TPSA206.19 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.50
LogP ≤ 5-2.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4,6-bis[bis(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[[4,6-bis[bis(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)amino]acetate (CID 67194953) is methyl 2-[[4,6-bis[bis(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[[4,6-bis[bis(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[[4,6-bis[bis(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)amino]acetate is COC(=O)CN(CC(=O)OC)c1nc(N(CC(=O)OC)CC(=O)OC)nc(N(CC(=O)OC)CC(=O)OC)n1.
What is the InChIKey of methyl 2-[[4,6-bis[bis(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is OGBRLRKKGVQKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O12/c1-34-13(28)7-25(8-14(29)35-2)19-22-20(26(9-15(30)36-3)10-16(31)37-4)24-21(23-19)27(11-17(32)38-5)12-18(33)39-6/h7-12H2,1-6H3.
What are the key properties of methyl 2-[[4,6-bis[bis(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[[4,6-bis[bis(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 558.50 g/mol, XLogP of -2.67, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4,6-bis[bis(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 67194953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).