1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;(Z)-but-2-enedioic acid

C17H17Cl2N5O5 — CID 67577570

IUPAC1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;(Z)-but-2-enedioic acid
SMILESNc1nc(-c2cc(Cl)ccc2Cl)nc(N2CCC(O)C2)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H13Cl2N5O.C4H4O4/c14-7-1-2-10(15)9(5-7)11-17-12(16)19-13(18-11)20-4-3-8(21)6-20;5-3(6)1-2-4(7)8/h1-2,5,8,21H,3-4,6H2,(H2,16,17,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZNYODWATRJGRHC-BTJKTKAUSA-N
MW442.26 g/mol
LogP1.71
Rot. Bonds4

About 1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;(Z)-but-2-enedioic acid

1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;(Z)-but-2-enedioic acid (PubChem CID 67577570) has the molecular formula C17H17Cl2N5O5 and a molecular weight of 442.26 g/mol. Its IUPAC name is 1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;(Z)-but-2-enedioic acid
PubChem CID67577570
Molecular FormulaC17H17Cl2N5O5
Molecular Weight442.26 g/mol
Exact Mass441.06
IUPAC Name1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;(Z)-but-2-enedioic acid
SMILESNc1nc(-c2cc(Cl)ccc2Cl)nc(N2CCC(O)C2)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H13Cl2N5O.C4H4O4/c14-7-1-2-10(15)9(5-7)11-17-12(16)19-13(18-11)20-4-3-8(21)6-20;5-3(6)1-2-4(7)8/h1-2,5,8,21H,3-4,6H2,(H2,16,17,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZNYODWATRJGRHC-BTJKTKAUSA-N
XLogP1.71
TPSA162.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.26
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;(Z)-but-2-enedioic acid?
The IUPAC name of 1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;(Z)-but-2-enedioic acid (CID 67577570) is 1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;(Z)-but-2-enedioic acid.
What is the SMILES notation for 1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;(Z)-but-2-enedioic acid?
The canonical SMILES for 1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;(Z)-but-2-enedioic acid is Nc1nc(-c2cc(Cl)ccc2Cl)nc(N2CCC(O)C2)n1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;(Z)-but-2-enedioic acid?
The InChIKey is ZNYODWATRJGRHC-BTJKTKAUSA-N. The full InChI is InChI=1S/C13H13Cl2N5O.C4H4O4/c14-7-1-2-10(15)9(5-7)11-17-12(16)19-13(18-11)20-4-3-8(21)6-20;5-3(6)1-2-4(7)8/h1-2,5,8,21H,3-4,6H2,(H2,16,17,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;(Z)-but-2-enedioic acid?
1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;(Z)-but-2-enedioic acid has a molecular weight of 442.26 g/mol, XLogP of 1.71, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;(Z)-but-2-enedioic acid is sourced from PubChem (CID 67577570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).