tert-butyl (3S)-3-[[4-(3-chloropyridazin-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C18H23ClN6O2 — CID 156700306

About tert-butyl (3S)-3-[[4-(3-chloropyridazin-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-(3-chloropyridazin-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 156700306) has the molecular formula C18H23ClN6O2 and a molecular weight of 390.88 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-(3-chloropyridazin-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-(3-chloropyridazin-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 156700306
• Molecular Formula: C18H23ClN6O2
• Molecular Weight: 390.88 g/mol
• Exact Mass: 390.16
• IUPAC Name: tert-butyl (3S)-3-[[4-(3-chloropyridazin-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](Nc2nccc(-c3ccnnc3Cl)n2)C1
• InChI: InChI=1S/C18H23ClN6O2/c1-18(2,3)27-17(26)25-10-4-5-12(11-25)22-16-20-8-7-14(23-16)13-6-9-21-24-15(13)19/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,22,23)/t12-/m0/s1
• InChIKey: DMYSESDLGZNEKO-LBPRGKRZSA-N
• XLogP: 3.40
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.88
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-(3-chloropyridazin-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-(3-chloropyridazin-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 156700306) is tert-butyl (3S)-3-[[4-(3-chloropyridazin-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-(3-chloropyridazin-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-(3-chloropyridazin-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2nccc(-c3ccnnc3Cl)n2)C1.

What is the InChIKey of tert-butyl (3S)-3-[[4-(3-chloropyridazin-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is DMYSESDLGZNEKO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23ClN6O2/c1-18(2,3)27-17(26)25-10-4-5-12(11-25)22-16-20-8-7-14(23-16)13-6-9-21-24-15(13)19/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,22,23)/t12-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-(3-chloropyridazin-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-(3-chloropyridazin-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 390.88 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-(3-chloropyridazin-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 156700306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).