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

C14H22N6O4 — CID 617081

IUPACethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate
SMILESC=CCNc1nc(NCC(=O)OCC)nc(NCC(=O)OCC)n1
InChIInChI=1S/C14H22N6O4/c1-4-7-15-12-18-13(16-8-10(21)23-5-2)20-14(19-12)17-9-11(22)24-6-3/h4H,1,5-9H2,2-3H3,(H3,15,16,17,18,19,20)
InChIKeyDFRXGPPBTOIBCW-UHFFFAOYSA-N
MW338.37 g/mol
LogP0.42
Rot. Bonds11

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

ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 617081) has the molecular formula C14H22N6O4 and a molecular weight of 338.37 g/mol. Its IUPAC name is ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate
PubChem CID617081
Molecular FormulaC14H22N6O4
Molecular Weight338.37 g/mol
Exact Mass338.17
IUPAC Nameethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate
SMILESC=CCNc1nc(NCC(=O)OCC)nc(NCC(=O)OCC)n1
InChIInChI=1S/C14H22N6O4/c1-4-7-15-12-18-13(16-8-10(21)23-5-2)20-14(19-12)17-9-11(22)24-6-3/h4H,1,5-9H2,2-3H3,(H3,15,16,17,18,19,20)
InChIKeyDFRXGPPBTOIBCW-UHFFFAOYSA-N
XLogP0.42
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

Glycine, N,N'-(6-chloro-s-triazine-2,4-diyl)di-, diethyl ester
CID 96521
Ethyl 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate
CID 534727
Ethyl 2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]acetate
CID 2053555
Ethyl ({4-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-1,3,5-triazin-2-yl}amino)acetate
CID 56696110
Ethyl 4-methyl-6-(prop-2-enylamino)-1,3,5-triazine-2-carboxylate
CID 76327388
2-[[4-methoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate
CID 21434544
Ethyl 2-[[4,6-bis[(2-ethoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate
CID 70637836
2-[[4-Amino-6-(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate
CID 89416614
Prop-2-enyl 2-(1,3,5-triazin-2-ylamino)acetate
CID 139627393
Ethyl [(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]acetate
CID 810992
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-methoxy-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 24095112
Ethyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propanoate
CID 62861779

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate (CID 617081) is ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate is C=CCNc1nc(NCC(=O)OCC)nc(NCC(=O)OCC)n1.
What is the InChIKey of ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is DFRXGPPBTOIBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O4/c1-4-7-15-12-18-13(16-8-10(21)23-5-2)20-14(19-12)17-9-11(22)24-6-3/h4H,1,5-9H2,2-3H3,(H3,15,16,17,18,19,20).
What are the key properties of ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate?
ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 338.37 g/mol, XLogP of 0.42, 11 rotatable bonds, 3 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-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 617081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).