1-N-(5-bromo-4-methoxypyrimidin-2-yl)cyclobutane-1,3-diamine

C9H13BrN4O — CID 106998056

IUPAC1-N-(5-bromo-4-methoxypyrimidin-2-yl)cyclobutane-1,3-diamine
SMILESCOc1nc(NC2CC(N)C2)ncc1Br
InChIInChI=1S/C9H13BrN4O/c1-15-8-7(10)4-12-9(14-8)13-6-2-5(11)3-6/h4-6H,2-3,11H2,1H3,(H,12,13,14)
InChIKeySJFKASWLVWMEGY-UHFFFAOYSA-N
MW273.13 g/mol
LogP1.15
Rot. Bonds3

About 1-N-(5-bromo-4-methoxypyrimidin-2-yl)cyclobutane-1,3-diamine

1-N-(5-bromo-4-methoxypyrimidin-2-yl)cyclobutane-1,3-diamine (PubChem CID 106998056) has the molecular formula C9H13BrN4O and a molecular weight of 273.13 g/mol. Its IUPAC name is 1-N-(5-bromo-4-methoxypyrimidin-2-yl)cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-(5-bromo-4-methoxypyrimidin-2-yl)cyclobutane-1,3-diamine
PubChem CID106998056
Molecular FormulaC9H13BrN4O
Molecular Weight273.13 g/mol
Exact Mass272.03
IUPAC Name1-N-(5-bromo-4-methoxypyrimidin-2-yl)cyclobutane-1,3-diamine
SMILESCOc1nc(NC2CC(N)C2)ncc1Br
InChIInChI=1S/C9H13BrN4O/c1-15-8-7(10)4-12-9(14-8)13-6-2-5(11)3-6/h4-6H,2-3,11H2,1H3,(H,12,13,14)
InChIKeySJFKASWLVWMEGY-UHFFFAOYSA-N
XLogP1.15
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-(5-bromo-4-methoxypyrimidin-2-yl)cyclobutane-1,3-diamine?
The IUPAC name of 1-N-(5-bromo-4-methoxypyrimidin-2-yl)cyclobutane-1,3-diamine (CID 106998056) is 1-N-(5-bromo-4-methoxypyrimidin-2-yl)cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-(5-bromo-4-methoxypyrimidin-2-yl)cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-(5-bromo-4-methoxypyrimidin-2-yl)cyclobutane-1,3-diamine is COc1nc(NC2CC(N)C2)ncc1Br.
What is the InChIKey of 1-N-(5-bromo-4-methoxypyrimidin-2-yl)cyclobutane-1,3-diamine?
The InChIKey is SJFKASWLVWMEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O/c1-15-8-7(10)4-12-9(14-8)13-6-2-5(11)3-6/h4-6H,2-3,11H2,1H3,(H,12,13,14).
What are the key properties of 1-N-(5-bromo-4-methoxypyrimidin-2-yl)cyclobutane-1,3-diamine?
1-N-(5-bromo-4-methoxypyrimidin-2-yl)cyclobutane-1,3-diamine has a molecular weight of 273.13 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-bromo-4-methoxypyrimidin-2-yl)cyclobutane-1,3-diamine is sourced from PubChem (CID 106998056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).