tert-butyl N-[(8-phenylpyrido[2,3-d]pyridazin-5-yl)amino]carbamate

C18H19N5O2 — CID 12972774

IUPACtert-butyl N-[(8-phenylpyrido[2,3-d]pyridazin-5-yl)amino]carbamate
SMILESCC(C)(C)OC(=O)NNc1nnc(-c2ccccc2)c2ncccc12
InChIInChI=1S/C18H19N5O2/c1-18(2,3)25-17(24)23-22-16-13-10-7-11-19-15(13)14(20-21-16)12-8-5-4-6-9-12/h4-11H,1-3H3,(H,21,22)(H,23,24)
InChIKeyOWPYRVITRODLGP-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl N-[(8-phenylpyrido[2,3-d]pyridazin-5-yl)amino]carbamate

tert-butyl N-[(8-phenylpyrido[2,3-d]pyridazin-5-yl)amino]carbamate (PubChem CID 12972774) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is tert-butyl N-[(8-phenylpyrido[2,3-d]pyridazin-5-yl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(8-phenylpyrido[2,3-d]pyridazin-5-yl)amino]carbamate
PubChem CID12972774
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Nametert-butyl N-[(8-phenylpyrido[2,3-d]pyridazin-5-yl)amino]carbamate
SMILESCC(C)(C)OC(=O)NNc1nnc(-c2ccccc2)c2ncccc12
InChIInChI=1S/C18H19N5O2/c1-18(2,3)25-17(24)23-22-16-13-10-7-11-19-15(13)14(20-21-16)12-8-5-4-6-9-12/h4-11H,1-3H3,(H,21,22)(H,23,24)
InChIKeyOWPYRVITRODLGP-UHFFFAOYSA-N
XLogP3.54
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(8-phenylpyrido[2,3-d]pyridazin-5-yl)amino]carbamate?
The IUPAC name of tert-butyl N-[(8-phenylpyrido[2,3-d]pyridazin-5-yl)amino]carbamate (CID 12972774) is tert-butyl N-[(8-phenylpyrido[2,3-d]pyridazin-5-yl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(8-phenylpyrido[2,3-d]pyridazin-5-yl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(8-phenylpyrido[2,3-d]pyridazin-5-yl)amino]carbamate is CC(C)(C)OC(=O)NNc1nnc(-c2ccccc2)c2ncccc12.
What is the InChIKey of tert-butyl N-[(8-phenylpyrido[2,3-d]pyridazin-5-yl)amino]carbamate?
The InChIKey is OWPYRVITRODLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-18(2,3)25-17(24)23-22-16-13-10-7-11-19-15(13)14(20-21-16)12-8-5-4-6-9-12/h4-11H,1-3H3,(H,21,22)(H,23,24).
What are the key properties of tert-butyl N-[(8-phenylpyrido[2,3-d]pyridazin-5-yl)amino]carbamate?
tert-butyl N-[(8-phenylpyrido[2,3-d]pyridazin-5-yl)amino]carbamate has a molecular weight of 337.38 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(8-phenylpyrido[2,3-d]pyridazin-5-yl)amino]carbamate is sourced from PubChem (CID 12972774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).