diethyl 2-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]propanedioate

C22H21ClN4O4 — CID 3112042

IUPACdiethyl 2-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(Cl)nc(N(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C22H21ClN4O4/c1-3-30-19(28)17(20(29)31-4-2)18-24-21(23)26-22(25-18)27(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3
InChIKeyZDEZZMLIUTZJFT-UHFFFAOYSA-N
MW440.89 g/mol
LogP4.20
Rot. Bonds8

About diethyl 2-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]propanedioate

diethyl 2-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]propanedioate (PubChem CID 3112042) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is diethyl 2-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]propanedioate
PubChem CID3112042
Molecular FormulaC22H21ClN4O4
Molecular Weight440.89 g/mol
Exact Mass440.13
IUPAC Namediethyl 2-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(Cl)nc(N(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C22H21ClN4O4/c1-3-30-19(28)17(20(29)31-4-2)18-24-21(23)26-22(25-18)27(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3
InChIKeyZDEZZMLIUTZJFT-UHFFFAOYSA-N
XLogP4.20
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxo-2-phenylpentanoate
CID 57306037
diethyl 2-(6-chloro-2-pyridinyl)propanedioate
CID 121003668
diethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate
CID 153378550
diethyl 2-(2-chloro-3-pyridinyl)propanedioate
CID 141446952
diethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate
CID 135072806
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
ethyl N-carbonochloridoyl-N-phenylcarbamate
CID 54098046
diethyl 2-(3,6-dichloro-2-pyridinyl)propanedioate
CID 163388878
ethyl 3-amino-2-(1-benzyl-4,5-dihydroimidazol-2-yl)-3-oxopropanoate
CID 132776206
3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103974778
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]propanedioate?
The IUPAC name of diethyl 2-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]propanedioate (CID 3112042) is diethyl 2-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)c1nc(Cl)nc(N(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of diethyl 2-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]propanedioate?
The InChIKey is ZDEZZMLIUTZJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c1-3-30-19(28)17(20(29)31-4-2)18-24-21(23)26-22(25-18)27(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]propanedioate?
diethyl 2-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]propanedioate has a molecular weight of 440.89 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-chloro-6-(N-phenylanilino)-1,3,5-triazin-2-yl]propanedioate is sourced from PubChem (CID 3112042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).