5-bromo-4-methoxy-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine

C11H18BrN5O — CID 106998060

IUPAC5-bromo-4-methoxy-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine
SMILESCOc1nc(NCCN2CCNCC2)ncc1Br
InChIInChI=1S/C11H18BrN5O/c1-18-10-9(12)8-15-11(16-10)14-4-7-17-5-2-13-3-6-17/h8,13H,2-7H2,1H3,(H,14,15,16)
InChIKeyJXNJGWXAJCAFPA-UHFFFAOYSA-N
MW316.20 g/mol
LogP0.56
Rot. Bonds5

About 5-bromo-4-methoxy-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine

5-bromo-4-methoxy-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine (PubChem CID 106998060) has the molecular formula C11H18BrN5O and a molecular weight of 316.20 g/mol. Its IUPAC name is 5-bromo-4-methoxy-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-methoxy-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine
PubChem CID106998060
Molecular FormulaC11H18BrN5O
Molecular Weight316.20 g/mol
Exact Mass315.07
IUPAC Name5-bromo-4-methoxy-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine
SMILESCOc1nc(NCCN2CCNCC2)ncc1Br
InChIInChI=1S/C11H18BrN5O/c1-18-10-9(12)8-15-11(16-10)14-4-7-17-5-2-13-3-6-17/h8,13H,2-7H2,1H3,(H,14,15,16)
InChIKeyJXNJGWXAJCAFPA-UHFFFAOYSA-N
XLogP0.56
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-methoxy-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine (CID 106998060) is 5-bromo-4-methoxy-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-methoxy-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-methoxy-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine is COc1nc(NCCN2CCNCC2)ncc1Br.
What is the InChIKey of 5-bromo-4-methoxy-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine?
The InChIKey is JXNJGWXAJCAFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN5O/c1-18-10-9(12)8-15-11(16-10)14-4-7-17-5-2-13-3-6-17/h8,13H,2-7H2,1H3,(H,14,15,16).
What are the key properties of 5-bromo-4-methoxy-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine?
5-bromo-4-methoxy-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine has a molecular weight of 316.20 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine is sourced from PubChem (CID 106998060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).