N-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-N'-pyrimidin-2-ylethane-1,2-diamine

C18H15BrN6S — CID 166194522

IUPACN-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-N'-pyrimidin-2-ylethane-1,2-diamine
SMILESBrc1ccc(-c2csc3ncnc(NCCNc4ncccn4)c23)cc1
InChIInChI=1S/C18H15BrN6S/c19-13-4-2-12(3-5-13)14-10-26-17-15(14)16(24-11-25-17)20-8-9-23-18-21-6-1-7-22-18/h1-7,10-11H,8-9H2,(H,20,24,25)(H,21,22,23)
InChIKeyLBKGYATWAGYEFX-UHFFFAOYSA-N
MW427.33 g/mol
LogP4.43
Rot. Bonds6

About N-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-N'-pyrimidin-2-ylethane-1,2-diamine

N-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-N'-pyrimidin-2-ylethane-1,2-diamine (PubChem CID 166194522) has the molecular formula C18H15BrN6S and a molecular weight of 427.33 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-N'-pyrimidin-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-N'-pyrimidin-2-ylethane-1,2-diamine
PubChem CID166194522
Molecular FormulaC18H15BrN6S
Molecular Weight427.33 g/mol
Exact Mass426.03
IUPAC NameN-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-N'-pyrimidin-2-ylethane-1,2-diamine
SMILESBrc1ccc(-c2csc3ncnc(NCCNc4ncccn4)c23)cc1
InChIInChI=1S/C18H15BrN6S/c19-13-4-2-12(3-5-13)14-10-26-17-15(14)16(24-11-25-17)20-8-9-23-18-21-6-1-7-22-18/h1-7,10-11H,8-9H2,(H,20,24,25)(H,21,22,23)
InChIKeyLBKGYATWAGYEFX-UHFFFAOYSA-N
XLogP4.43
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-N'-pyrimidin-2-ylethane-1,2-diamine?
The IUPAC name of N-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-N'-pyrimidin-2-ylethane-1,2-diamine (CID 166194522) is N-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-N'-pyrimidin-2-ylethane-1,2-diamine.
What is the SMILES notation for N-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-N'-pyrimidin-2-ylethane-1,2-diamine?
The canonical SMILES for N-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-N'-pyrimidin-2-ylethane-1,2-diamine is Brc1ccc(-c2csc3ncnc(NCCNc4ncccn4)c23)cc1.
What is the InChIKey of N-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-N'-pyrimidin-2-ylethane-1,2-diamine?
The InChIKey is LBKGYATWAGYEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN6S/c19-13-4-2-12(3-5-13)14-10-26-17-15(14)16(24-11-25-17)20-8-9-23-18-21-6-1-7-22-18/h1-7,10-11H,8-9H2,(H,20,24,25)(H,21,22,23).
What are the key properties of N-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-N'-pyrimidin-2-ylethane-1,2-diamine?
N-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-N'-pyrimidin-2-ylethane-1,2-diamine has a molecular weight of 427.33 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-N'-pyrimidin-2-ylethane-1,2-diamine is sourced from PubChem (CID 166194522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).