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

C10H14ClN5O2 — CID 534727

IUPACethyl 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate
SMILESC=CCNc1nc(Cl)nc(NCC(=O)OCC)n1
InChIInChI=1S/C10H14ClN5O2/c1-3-5-12-9-14-8(11)15-10(16-9)13-6-7(17)18-4-2/h3H,1,4-6H2,2H3,(H2,12,13,14,15,16)
InChIKeyVVBRHPNJZBKBLK-UHFFFAOYSA-N
MW271.71 g/mol
LogP1.10
Rot. Bonds7

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

ethyl 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 534727) has the molecular formula C10H14ClN5O2 and a molecular weight of 271.71 g/mol. Its IUPAC name is ethyl 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate
PubChem CID534727
Molecular FormulaC10H14ClN5O2
Molecular Weight271.71 g/mol
Exact Mass271.08
IUPAC Nameethyl 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate
SMILESC=CCNc1nc(Cl)nc(NCC(=O)OCC)n1
InChIInChI=1S/C10H14ClN5O2/c1-3-5-12-9-14-8(11)15-10(16-9)13-6-7(17)18-4-2/h3H,1,4-6H2,2H3,(H2,12,13,14,15,16)
InChIKeyVVBRHPNJZBKBLK-UHFFFAOYSA-N
XLogP1.10
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.71
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Glycine, N,N'-(6-chloro-s-triazine-2,4-diyl)di-, diethyl ester
CID 96521
Chembrdg-BB 5224352
CID 788674
Proglinazine-ethyl
CID 50107
Eglinazine-ethyl
CID 81091
Ethyl 2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]acetate
CID 2053555
Ethyl 4-methyl-6-(prop-2-enylamino)-1,3,5-triazine-2-carboxylate
CID 76327388
1,3,5-Triazine, 2-allylamino-4,6-di(ethoxycarbonylmethylamino)-
CID 617081
4,6-dichloro-2-ethoxycarbonylmethylamino-S-triazine
CID 14746261
2-[[4-[[(E)-but-2-enyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate
CID 21434555
2-[[4-(but-2-enylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate
CID 57302020
2-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]ethyl prop-2-enoate
CID 57757685
Prop-2-enyl 2-(1,3,5-triazin-2-ylamino)acetate
CID 139627393

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate (CID 534727) is ethyl 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate is C=CCNc1nc(Cl)nc(NCC(=O)OCC)n1.
What is the InChIKey of ethyl 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is VVBRHPNJZBKBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5O2/c1-3-5-12-9-14-8(11)15-10(16-9)13-6-7(17)18-4-2/h3H,1,4-6H2,2H3,(H2,12,13,14,15,16).
What are the key properties of ethyl 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate?
ethyl 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 271.71 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 534727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).