N'-[5-(5-bromothiophen-2-yl)pyrimidin-2-yl]propane-1,3-diamine

C11H13BrN4S — CID 116974413

IUPACN'-[5-(5-bromothiophen-2-yl)pyrimidin-2-yl]propane-1,3-diamine
SMILESNCCCNc1ncc(-c2ccc(Br)s2)cn1
InChIInChI=1S/C11H13BrN4S/c12-10-3-2-9(17-10)8-6-15-11(16-7-8)14-5-1-4-13/h2-3,6-7H,1,4-5,13H2,(H,14,15,16)
InChIKeyWMBWWZVSIMNZBI-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.73
Rot. Bonds5

About N'-[5-(5-bromothiophen-2-yl)pyrimidin-2-yl]propane-1,3-diamine

N'-[5-(5-bromothiophen-2-yl)pyrimidin-2-yl]propane-1,3-diamine (PubChem CID 116974413) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is N'-[5-(5-bromothiophen-2-yl)pyrimidin-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[5-(5-bromothiophen-2-yl)pyrimidin-2-yl]propane-1,3-diamine
PubChem CID116974413
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC NameN'-[5-(5-bromothiophen-2-yl)pyrimidin-2-yl]propane-1,3-diamine
SMILESNCCCNc1ncc(-c2ccc(Br)s2)cn1
InChIInChI=1S/C11H13BrN4S/c12-10-3-2-9(17-10)8-6-15-11(16-7-8)14-5-1-4-13/h2-3,6-7H,1,4-5,13H2,(H,14,15,16)
InChIKeyWMBWWZVSIMNZBI-UHFFFAOYSA-N
XLogP2.73
TPSA63.83 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 ≤ 52.73
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-(5-bromothiophen-2-yl)pyrimidin-2-yl]propane-1,3-diamine?
The IUPAC name of N'-[5-(5-bromothiophen-2-yl)pyrimidin-2-yl]propane-1,3-diamine (CID 116974413) is N'-[5-(5-bromothiophen-2-yl)pyrimidin-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[5-(5-bromothiophen-2-yl)pyrimidin-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-[5-(5-bromothiophen-2-yl)pyrimidin-2-yl]propane-1,3-diamine is NCCCNc1ncc(-c2ccc(Br)s2)cn1.
What is the InChIKey of N'-[5-(5-bromothiophen-2-yl)pyrimidin-2-yl]propane-1,3-diamine?
The InChIKey is WMBWWZVSIMNZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c12-10-3-2-9(17-10)8-6-15-11(16-7-8)14-5-1-4-13/h2-3,6-7H,1,4-5,13H2,(H,14,15,16).
What are the key properties of N'-[5-(5-bromothiophen-2-yl)pyrimidin-2-yl]propane-1,3-diamine?
N'-[5-(5-bromothiophen-2-yl)pyrimidin-2-yl]propane-1,3-diamine has a molecular weight of 313.22 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(5-bromothiophen-2-yl)pyrimidin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 116974413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).