(E)-4-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethoxy]-4-oxobut-2-enoic acid

C14H16Cl3N5O5 — CID 110178175

IUPAC(E)-4-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethoxy]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCCNc1nc(N2CCOCC2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C14H16Cl3N5O5/c15-14(16,17)11-19-12(18-3-6-27-10(25)2-1-9(23)24)21-13(20-11)22-4-7-26-8-5-22/h1-2H,3-8H2,(H,23,24)(H,18,19,20,21)/b2-1+
InChIKeyXUIGRESUGBDENV-OWOJBTEDSA-N
MW440.67 g/mol
LogP1.13
Rot. Bonds7

About (E)-4-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethoxy]-4-oxobut-2-enoic acid

(E)-4-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethoxy]-4-oxobut-2-enoic acid (PubChem CID 110178175) has the molecular formula C14H16Cl3N5O5 and a molecular weight of 440.67 g/mol. Its IUPAC name is (E)-4-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethoxy]-4-oxobut-2-enoic acid
PubChem CID110178175
Molecular FormulaC14H16Cl3N5O5
Molecular Weight440.67 g/mol
Exact Mass439.02
IUPAC Name(E)-4-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethoxy]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCCNc1nc(N2CCOCC2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C14H16Cl3N5O5/c15-14(16,17)11-19-12(18-3-6-27-10(25)2-1-9(23)24)21-13(20-11)22-4-7-26-8-5-22/h1-2H,3-8H2,(H,23,24)(H,18,19,20,21)/b2-1+
InChIKeyXUIGRESUGBDENV-OWOJBTEDSA-N
XLogP1.13
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.67
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl benzoate
CID 110178173
1-O-methyl 4-O-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl] butanedioate
CID 110178192
1-(2-chlorophenyl)sulfonyl-3-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl]urea
CID 110191384
2-[(4-morpholin-4-yl-6-propyl-1,3,5-triazin-2-yl)amino]ethyl carbamate
CID 3080163
2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]acetic acid
CID 4767395
4-chloro-N-(2-methoxyethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 62868206
2-N-(2-methoxyethyl)-4-N-methyl-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 80765285
2-[[4-(morpholin-4-ylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethanol
CID 110178484
N-[2-[2-[2-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]ethoxy]ethoxy]ethyl]benzamide
CID 23816371
2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]acetamide
CID 80769608
3-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]propan-1-ol
CID 80772383
N-[2-[2-[2-[[4-(butan-2-ylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
CID 23787473

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethoxy]-4-oxobut-2-enoic acid (CID 110178175) is (E)-4-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethoxy]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)OCCNc1nc(N2CCOCC2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of (E)-4-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethoxy]-4-oxobut-2-enoic acid?
The InChIKey is XUIGRESUGBDENV-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H16Cl3N5O5/c15-14(16,17)11-19-12(18-3-6-27-10(25)2-1-9(23)24)21-13(20-11)22-4-7-26-8-5-22/h1-2H,3-8H2,(H,23,24)(H,18,19,20,21)/b2-1+.
What are the key properties of (E)-4-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethoxy]-4-oxobut-2-enoic acid?
(E)-4-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethoxy]-4-oxobut-2-enoic acid has a molecular weight of 440.67 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 110178175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).