[[4,6-bis[methoxymethyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methyl prop-2-enoate

C21H30N6O9 — CID 132518202

IUPAC[[4,6-bis[methoxymethyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methyl prop-2-enoate
SMILESC=CC(=O)OCN(COC)c1nc(N(COC)COC(=O)C=C)nc(N(COC)COC(=O)C=C)n1
InChIInChI=1S/C21H30N6O9/c1-7-16(28)34-13-25(10-31-4)19-22-20(26(11-32-5)14-35-17(29)8-2)24-21(23-19)27(12-33-6)15-36-18(30)9-3/h7-9H,1-3,10-15H2,4-6H3
InChIKeyZLFSQJYAPFUXJI-UHFFFAOYSA-N
MW510.50 g/mol
LogP0.16
Rot. Bonds18

About [[4,6-bis[methoxymethyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methyl prop-2-enoate

[[4,6-bis[methoxymethyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methyl prop-2-enoate (PubChem CID 132518202) has the molecular formula C21H30N6O9 and a molecular weight of 510.50 g/mol. Its IUPAC name is [[4,6-bis[methoxymethyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methyl prop-2-enoate.

Molecular Properties

Compound Name[[4,6-bis[methoxymethyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methyl prop-2-enoate
PubChem CID132518202
Molecular FormulaC21H30N6O9
Molecular Weight510.50 g/mol
Exact Mass510.21
IUPAC Name[[4,6-bis[methoxymethyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methyl prop-2-enoate
SMILESC=CC(=O)OCN(COC)c1nc(N(COC)COC(=O)C=C)nc(N(COC)COC(=O)C=C)n1
InChIInChI=1S/C21H30N6O9/c1-7-16(28)34-13-25(10-31-4)19-22-20(26(11-32-5)14-35-17(29)8-2)24-21(23-19)27(12-33-6)15-36-18(30)9-3/h7-9H,1-3,10-15H2,4-6H3
InChIKeyZLFSQJYAPFUXJI-UHFFFAOYSA-N
XLogP0.16
TPSA154.98 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.50
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trimethoxyethyl prop-2-enoate;2-N,2-N,4-N-tris(methoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 67920116
N-[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]-N-(hydroxymethyl)formamide
CID 156601175
[bis(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate
CID 58984040
[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy-(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate
CID 101117138
4-[[4-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-[4-(2-methylprop-2-enoyloxy)butyl-(4-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(4-prop-2-enoyloxybutyl)amino]butyl 2-methylprop-2-enoate
CID 88781841
2-[[[4-[bis[2-(2-methylprop-2-enoyloxy)ethoxymethyl]amino]-6-[[2-(methylamino)-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]ethyl 2-methylprop-2-enoate;2-[[[4-[bis(2-prop-2-enoyloxyethoxymethyl)amino]-6-[[2-(methylamino)-2-oxoethyl]-(2-prop-2-enoyloxyethoxymethyl)amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]ethyl prop-2-enoate
CID 158837987
[[4-[bis(methoxymethyl)amino]-6-[ethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methanol;hydrate
CID 161263842
N-[4-[ethyl(hydroxy)amino]-6-[[(E)-4-methoxybut-2-enoxy]methyl-(methoxymethyl)amino]-1,3,5-triazin-2-yl]-N-(methoxymethyl)acetamide
CID 59141662
N-[2-[4,6-bis[bis(methoxymethyl)amino]-1,3,5-triazin-2-yl]ethyl]hydroxylamine
CID 58463192
4-methoxybutyl prop-2-enoate
CID 22321356
[methyl(propyl)amino]methyl prop-2-enoate
CID 91333116
hydroxymethyl prop-2-enoate;hydrate
CID 88522890

Frequently Asked Questions

What is the IUPAC name of [[4,6-bis[methoxymethyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methyl prop-2-enoate?
The IUPAC name of [[4,6-bis[methoxymethyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methyl prop-2-enoate (CID 132518202) is [[4,6-bis[methoxymethyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methyl prop-2-enoate.
What is the SMILES notation for [[4,6-bis[methoxymethyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methyl prop-2-enoate?
The canonical SMILES for [[4,6-bis[methoxymethyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methyl prop-2-enoate is C=CC(=O)OCN(COC)c1nc(N(COC)COC(=O)C=C)nc(N(COC)COC(=O)C=C)n1.
What is the InChIKey of [[4,6-bis[methoxymethyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methyl prop-2-enoate?
The InChIKey is ZLFSQJYAPFUXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O9/c1-7-16(28)34-13-25(10-31-4)19-22-20(26(11-32-5)14-35-17(29)8-2)24-21(23-19)27(12-33-6)15-36-18(30)9-3/h7-9H,1-3,10-15H2,4-6H3.
What are the key properties of [[4,6-bis[methoxymethyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methyl prop-2-enoate?
[[4,6-bis[methoxymethyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methyl prop-2-enoate has a molecular weight of 510.50 g/mol, XLogP of 0.16, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[4,6-bis[methoxymethyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methyl prop-2-enoate is sourced from PubChem (CID 132518202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).