[4-[[(6-bromopyridazin-3-yl)amino]methyl]cyclohexyl]carbamic acid

C12H17BrN4O2 — CID 141303423

IUPAC[4-[[(6-bromopyridazin-3-yl)amino]methyl]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(CNc2ccc(Br)nn2)CC1
InChIInChI=1S/C12H17BrN4O2/c13-10-5-6-11(17-16-10)14-7-8-1-3-9(4-2-8)15-12(18)19/h5-6,8-9,15H,1-4,7H2,(H,14,17)(H,18,19)
InChIKeyOVJATRYXUXCOLC-UHFFFAOYSA-N
MW329.20 g/mol
LogP2.48
Rot. Bonds4

About [4-[[(6-bromopyridazin-3-yl)amino]methyl]cyclohexyl]carbamic acid

[4-[[(6-bromopyridazin-3-yl)amino]methyl]cyclohexyl]carbamic acid (PubChem CID 141303423) has the molecular formula C12H17BrN4O2 and a molecular weight of 329.20 g/mol. Its IUPAC name is [4-[[(6-bromopyridazin-3-yl)amino]methyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[(6-bromopyridazin-3-yl)amino]methyl]cyclohexyl]carbamic acid
PubChem CID141303423
Molecular FormulaC12H17BrN4O2
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC Name[4-[[(6-bromopyridazin-3-yl)amino]methyl]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(CNc2ccc(Br)nn2)CC1
InChIInChI=1S/C12H17BrN4O2/c13-10-5-6-11(17-16-10)14-7-8-1-3-9(4-2-8)15-12(18)19/h5-6,8-9,15H,1-4,7H2,(H,14,17)(H,18,19)
InChIKeyOVJATRYXUXCOLC-UHFFFAOYSA-N
XLogP2.48
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[(6-bromopyridazin-3-yl)amino]methyl]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[(6-bromopyridazin-3-yl)amino]methyl]cyclohexyl]carbamic acid (CID 141303423) is [4-[[(6-bromopyridazin-3-yl)amino]methyl]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[(6-bromopyridazin-3-yl)amino]methyl]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[(6-bromopyridazin-3-yl)amino]methyl]cyclohexyl]carbamic acid is O=C(O)NC1CCC(CNc2ccc(Br)nn2)CC1.
What is the InChIKey of [4-[[(6-bromopyridazin-3-yl)amino]methyl]cyclohexyl]carbamic acid?
The InChIKey is OVJATRYXUXCOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2/c13-10-5-6-11(17-16-10)14-7-8-1-3-9(4-2-8)15-12(18)19/h5-6,8-9,15H,1-4,7H2,(H,14,17)(H,18,19).
What are the key properties of [4-[[(6-bromopyridazin-3-yl)amino]methyl]cyclohexyl]carbamic acid?
[4-[[(6-bromopyridazin-3-yl)amino]methyl]cyclohexyl]carbamic acid has a molecular weight of 329.20 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(6-bromopyridazin-3-yl)amino]methyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 141303423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).