5-bromo-6-N-propyl-4-N-thiophen-3-ylpyrimidine-4,6-diamine

C11H13BrN4S — CID 114072493

IUPAC5-bromo-6-N-propyl-4-N-thiophen-3-ylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(Nc2ccsc2)c1Br
InChIInChI=1S/C11H13BrN4S/c1-2-4-13-10-9(12)11(15-7-14-10)16-8-3-5-17-6-8/h3,5-7H,2,4H2,1H3,(H2,13,14,15,16)
InChIKeyURNJJNMPMZRMCO-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.87
Rot. Bonds5

About 5-bromo-6-N-propyl-4-N-thiophen-3-ylpyrimidine-4,6-diamine

5-bromo-6-N-propyl-4-N-thiophen-3-ylpyrimidine-4,6-diamine (PubChem CID 114072493) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is 5-bromo-6-N-propyl-4-N-thiophen-3-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-6-N-propyl-4-N-thiophen-3-ylpyrimidine-4,6-diamine
PubChem CID114072493
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name5-bromo-6-N-propyl-4-N-thiophen-3-ylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(Nc2ccsc2)c1Br
InChIInChI=1S/C11H13BrN4S/c1-2-4-13-10-9(12)11(15-7-14-10)16-8-3-5-17-6-8/h3,5-7H,2,4H2,1H3,(H2,13,14,15,16)
InChIKeyURNJJNMPMZRMCO-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-N-propyl-4-N-thiophen-3-ylpyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-6-N-propyl-4-N-thiophen-3-ylpyrimidine-4,6-diamine (CID 114072493) is 5-bromo-6-N-propyl-4-N-thiophen-3-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-6-N-propyl-4-N-thiophen-3-ylpyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-6-N-propyl-4-N-thiophen-3-ylpyrimidine-4,6-diamine is CCCNc1ncnc(Nc2ccsc2)c1Br.
What is the InChIKey of 5-bromo-6-N-propyl-4-N-thiophen-3-ylpyrimidine-4,6-diamine?
The InChIKey is URNJJNMPMZRMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-2-4-13-10-9(12)11(15-7-14-10)16-8-3-5-17-6-8/h3,5-7H,2,4H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-bromo-6-N-propyl-4-N-thiophen-3-ylpyrimidine-4,6-diamine?
5-bromo-6-N-propyl-4-N-thiophen-3-ylpyrimidine-4,6-diamine has a molecular weight of 313.22 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-N-propyl-4-N-thiophen-3-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 114072493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).