N'-[5-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylethane-1,2-diamine

C11H13BrN4S — CID 116974203

IUPACN'-[5-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylethane-1,2-diamine
SMILESCNCCNc1ncc(-c2cc(Br)cs2)cn1
InChIInChI=1S/C11H13BrN4S/c1-13-2-3-14-11-15-5-8(6-16-11)10-4-9(12)7-17-10/h4-7,13H,2-3H2,1H3,(H,14,15,16)
InChIKeyBEWKPMACMUXPCH-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.60
Rot. Bonds5

About N'-[5-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylethane-1,2-diamine

N'-[5-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylethane-1,2-diamine (PubChem CID 116974203) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is N'-[5-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylethane-1,2-diamine
PubChem CID116974203
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC NameN'-[5-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylethane-1,2-diamine
SMILESCNCCNc1ncc(-c2cc(Br)cs2)cn1
InChIInChI=1S/C11H13BrN4S/c1-13-2-3-14-11-15-5-8(6-16-11)10-4-9(12)7-17-10/h4-7,13H,2-3H2,1H3,(H,14,15,16)
InChIKeyBEWKPMACMUXPCH-UHFFFAOYSA-N
XLogP2.60
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[5-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylethane-1,2-diamine (CID 116974203) is N'-[5-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[5-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[5-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylethane-1,2-diamine is CNCCNc1ncc(-c2cc(Br)cs2)cn1.
What is the InChIKey of N'-[5-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylethane-1,2-diamine?
The InChIKey is BEWKPMACMUXPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-13-2-3-14-11-15-5-8(6-16-11)10-4-9(12)7-17-10/h4-7,13H,2-3H2,1H3,(H,14,15,16).
What are the key properties of N'-[5-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylethane-1,2-diamine?
N'-[5-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylethane-1,2-diamine has a molecular weight of 313.22 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 116974203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).