4-[(4-aminocyclohexyl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one

C15H23BrN4O — CID 114446215

IUPAC4-[(4-aminocyclohexyl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one
SMILESNC1CCC(Nc2c(Br)cnn(CC3CCC3)c2=O)CC1
InChIInChI=1S/C15H23BrN4O/c16-13-8-18-20(9-10-2-1-3-10)15(21)14(13)19-12-6-4-11(17)5-7-12/h8,10-12,19H,1-7,9,17H2
InChIKeySMSSKVOJSJYKOH-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.49
Rot. Bonds4

About 4-[(4-aminocyclohexyl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one

4-[(4-aminocyclohexyl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one (PubChem CID 114446215) has the molecular formula C15H23BrN4O and a molecular weight of 355.28 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one
PubChem CID114446215
Molecular FormulaC15H23BrN4O
Molecular Weight355.28 g/mol
Exact Mass354.11
IUPAC Name4-[(4-aminocyclohexyl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one
SMILESNC1CCC(Nc2c(Br)cnn(CC3CCC3)c2=O)CC1
InChIInChI=1S/C15H23BrN4O/c16-13-8-18-20(9-10-2-1-3-10)15(21)14(13)19-12-6-4-11(17)5-7-12/h8,10-12,19H,1-7,9,17H2
InChIKeySMSSKVOJSJYKOH-UHFFFAOYSA-N
XLogP2.49
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one?
The IUPAC name of 4-[(4-aminocyclohexyl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one (CID 114446215) is 4-[(4-aminocyclohexyl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one.
What is the SMILES notation for 4-[(4-aminocyclohexyl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one?
The canonical SMILES for 4-[(4-aminocyclohexyl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one is NC1CCC(Nc2c(Br)cnn(CC3CCC3)c2=O)CC1.
What is the InChIKey of 4-[(4-aminocyclohexyl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one?
The InChIKey is SMSSKVOJSJYKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O/c16-13-8-18-20(9-10-2-1-3-10)15(21)14(13)19-12-6-4-11(17)5-7-12/h8,10-12,19H,1-7,9,17H2.
What are the key properties of 4-[(4-aminocyclohexyl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one?
4-[(4-aminocyclohexyl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one has a molecular weight of 355.28 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one is sourced from PubChem (CID 114446215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).