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

C14H16ClN5O2 — CID 779533

IUPACethyl 2-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(Cl)nc(NCc2ccccc2)n1
InChIInChI=1S/C14H16ClN5O2/c1-2-22-11(21)9-17-14-19-12(15)18-13(20-14)16-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,16,17,18,19,20)
InChIKeyGKHFSHLEONMARN-UHFFFAOYSA-N
MW321.77 g/mol
LogP2.11
Rot. Bonds7

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

ethyl 2-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 779533) has the molecular formula C14H16ClN5O2 and a molecular weight of 321.77 g/mol. Its IUPAC name is ethyl 2-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]acetate
PubChem CID779533
Molecular FormulaC14H16ClN5O2
Molecular Weight321.77 g/mol
Exact Mass321.10
IUPAC Nameethyl 2-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(Cl)nc(NCc2ccccc2)n1
InChIInChI=1S/C14H16ClN5O2/c1-2-22-11(21)9-17-14-19-12(15)18-13(20-14)16-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,16,17,18,19,20)
InChIKeyGKHFSHLEONMARN-UHFFFAOYSA-N
XLogP2.11
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-(benzylamino)-6-chloro-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

ethyl 2-[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]acetate
CID 55125044
3-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]propyl carbamate
CID 87260160
ethyl 2-(benzylamino)acetate;oxalic acid
CID 17052843
2-N,4-N,6-N-tribenzyl-1,3,5-triazine-2,4,6-triamine
CID 11372871
diethyl 3,6-bis(benzylamino)pyrazine-2,5-dicarboxylate
CID 15404215
2-N-benzyl-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 7589426
ethyl 2-[(2-chloropyrimidin-4-yl)amino]acetate
CID 62342073
ethyl 2-[2-(benzylamino)-1,3-thiazol-4-yl]acetate
CID 1132760
diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
4,6-dichloro-N-[(4-phenylphenyl)methyl]-1,3,5-triazin-2-amine
CID 135338526
4-N-benzyl-2-N-(2-methylprop-2-enyl)-1,3,5-triazine-2,4,6-triamine
CID 54014902

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]acetate (CID 779533) is ethyl 2-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]acetate is CCOC(=O)CNc1nc(Cl)nc(NCc2ccccc2)n1.
What is the InChIKey of ethyl 2-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is GKHFSHLEONMARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2/c1-2-22-11(21)9-17-14-19-12(15)18-13(20-14)16-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,16,17,18,19,20).
What are the key properties of ethyl 2-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]acetate?
ethyl 2-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 321.77 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 779533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).