but-2-enedioate;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine

C13H9Cl2N5O4-2 — CID 53422063

IUPACbut-2-enedioate;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1.O=C([O-])C=CC(=O)[O-]
InChIInChI=1S/C9H7Cl2N5.C4H4O4/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7;5-3(6)1-2-4(7)8/h1-3H,(H4,12,13,14,15,16);1-2H,(H,5,6)(H,7,8)/p-2
InChIKeyPJLVTVAIERNDEQ-UHFFFAOYSA-L
MW370.15 g/mol
LogP-0.95
Rot. Bonds3

About but-2-enedioate;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine

but-2-enedioate;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 53422063) has the molecular formula C13H9Cl2N5O4-2 and a molecular weight of 370.15 g/mol. Its IUPAC name is but-2-enedioate;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Namebut-2-enedioate;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID53422063
Molecular FormulaC13H9Cl2N5O4-2
Molecular Weight370.15 g/mol
Exact Mass369.00
IUPAC Namebut-2-enedioate;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1.O=C([O-])C=CC(=O)[O-]
InChIInChI=1S/C9H7Cl2N5.C4H4O4/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7;5-3(6)1-2-4(7)8/h1-3H,(H4,12,13,14,15,16);1-2H,(H,5,6)(H,7,8)/p-2
InChIKeyPJLVTVAIERNDEQ-UHFFFAOYSA-L
XLogP-0.95
TPSA170.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.15
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 but-2-enedioate;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of but-2-enedioate;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine (CID 53422063) is but-2-enedioate;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for but-2-enedioate;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for but-2-enedioate;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1.O=C([O-])C=CC(=O)[O-].
What is the InChIKey of but-2-enedioate;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is PJLVTVAIERNDEQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H7Cl2N5.C4H4O4/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7;5-3(6)1-2-4(7)8/h1-3H,(H4,12,13,14,15,16);1-2H,(H,5,6)(H,7,8)/p-2.
What are the key properties of but-2-enedioate;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine?
but-2-enedioate;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 370.15 g/mol, XLogP of -0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioate;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 53422063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).