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

C13H14ClN5O2 — CID 790418

IUPACethyl 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]acetate
SMILESCCOC(=O)CNc1nc(Cl)nc(Nc2ccccc2)n1
InChIInChI=1S/C13H14ClN5O2/c1-2-21-10(20)8-15-12-17-11(14)18-13(19-12)16-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,15,16,17,18,19)
InChIKeyVQALTHWTZNBRQE-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.24
Rot. Bonds6

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

ethyl 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]acetate (PubChem CID 790418) has the molecular formula C13H14ClN5O2 and a molecular weight of 307.74 g/mol. Its IUPAC name is ethyl 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]acetate
PubChem CID790418
Molecular FormulaC13H14ClN5O2
Molecular Weight307.74 g/mol
Exact Mass307.08
IUPAC Nameethyl 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]acetate
SMILESCCOC(=O)CNc1nc(Cl)nc(Nc2ccccc2)n1
InChIInChI=1S/C13H14ClN5O2/c1-2-21-10(20)8-15-12-17-11(14)18-13(19-12)16-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,15,16,17,18,19)
InChIKeyVQALTHWTZNBRQE-UHFFFAOYSA-N
XLogP2.24
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

Methyl N-{4-Chloro-6-[(4-Sulfamoylphenyl)amino]-1,3,5-Triazin-2-Yl}glycinate
CID 51035423
Ethyl 2-{[4-chloro-6-(4-toluidino)-1,3,5-triazin-2-yl]amino}acetate
CID 4237348
1-(2-((4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl)oxy)ethyl)-3-phenylurea
CID 658880
1-(2-((4,6-Bis(diethylamino)-1,3,5-triazin-2-yl)oxy)ethyl)-3-phenylurea
CID 4364919
6-methoxy-N-[2-(4-morpholinyl)ethyl]-N'-phenyl-1,3,5-triazine-2,4-diamine
CID 694565
2-[[4-(2-Fluoroanilino)-6-methoxy-1,3,5-triazin-2-yl]amino]ethanol
CID 3146877
1-(2-((4-(Dimethylamino)-6-methoxy-1,3,5-triazin-2-yl)oxy)ethyl)-3-phenylurea
CID 664233
1-[2-[[4-(Dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]ethyl]-3-phenylurea
CID 2190720
N-(2-{[4-(methylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}ethyl)-N'-phenylurea
CID 2210653
N-(2-{[4-(dimethylamino)-6-(1-piperidinyl)-1,3,5-triazin-2-yl]oxy}ethyl)-N'-phenylurea
CID 3156648
Methyl 2-[[4-[(2-methoxy-2-oxoethyl)amino]-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]acetate
CID 56659335
ethyl N-{4-chloro-6-[(4-chlorophenyl)amino]-1,3,5-triazin-2-yl}glycinate
CID 790416

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]acetate?
The IUPAC name of ethyl 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]acetate (CID 790418) is ethyl 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]acetate is CCOC(=O)CNc1nc(Cl)nc(Nc2ccccc2)n1.
What is the InChIKey of ethyl 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]acetate?
The InChIKey is VQALTHWTZNBRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O2/c1-2-21-10(20)8-15-12-17-11(14)18-13(19-12)16-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,15,16,17,18,19).
What are the key properties of ethyl 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]acetate?
ethyl 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]acetate has a molecular weight of 307.74 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]acetate is sourced from PubChem (CID 790418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).