methyl N-[4-[5-(1-amino-2-phenylethyl)-6-oxo-1H-pyridazin-3-yl]phenyl]carbamate

C20H20N4O3 — CID 66698589

IUPACmethyl N-[4-[5-(1-amino-2-phenylethyl)-6-oxo-1H-pyridazin-3-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc(C(N)Cc3ccccc3)c(=O)[nH]n2)cc1
InChIInChI=1S/C20H20N4O3/c1-27-20(26)22-15-9-7-14(8-10-15)18-12-16(19(25)24-23-18)17(21)11-13-5-3-2-4-6-13/h2-10,12,17H,11,21H2,1H3,(H,22,26)(H,24,25)
InChIKeyGSEHXBOHGMQEAW-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.86
Rot. Bonds5

About methyl N-[4-[5-(1-amino-2-phenylethyl)-6-oxo-1H-pyridazin-3-yl]phenyl]carbamate

methyl N-[4-[5-(1-amino-2-phenylethyl)-6-oxo-1H-pyridazin-3-yl]phenyl]carbamate (PubChem CID 66698589) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is methyl N-[4-[5-(1-amino-2-phenylethyl)-6-oxo-1H-pyridazin-3-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[5-(1-amino-2-phenylethyl)-6-oxo-1H-pyridazin-3-yl]phenyl]carbamate
PubChem CID66698589
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Namemethyl N-[4-[5-(1-amino-2-phenylethyl)-6-oxo-1H-pyridazin-3-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc(C(N)Cc3ccccc3)c(=O)[nH]n2)cc1
InChIInChI=1S/C20H20N4O3/c1-27-20(26)22-15-9-7-14(8-10-15)18-12-16(19(25)24-23-18)17(21)11-13-5-3-2-4-6-13/h2-10,12,17H,11,21H2,1H3,(H,22,26)(H,24,25)
InChIKeyGSEHXBOHGMQEAW-UHFFFAOYSA-N
XLogP2.86
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-(1-amino-2-phenylethyl)-6-oxo-1H-pyridazin-3-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[5-(1-amino-2-phenylethyl)-6-oxo-1H-pyridazin-3-yl]phenyl]carbamate (CID 66698589) is methyl N-[4-[5-(1-amino-2-phenylethyl)-6-oxo-1H-pyridazin-3-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[5-(1-amino-2-phenylethyl)-6-oxo-1H-pyridazin-3-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[5-(1-amino-2-phenylethyl)-6-oxo-1H-pyridazin-3-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc(C(N)Cc3ccccc3)c(=O)[nH]n2)cc1.
What is the InChIKey of methyl N-[4-[5-(1-amino-2-phenylethyl)-6-oxo-1H-pyridazin-3-yl]phenyl]carbamate?
The InChIKey is GSEHXBOHGMQEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-27-20(26)22-15-9-7-14(8-10-15)18-12-16(19(25)24-23-18)17(21)11-13-5-3-2-4-6-13/h2-10,12,17H,11,21H2,1H3,(H,22,26)(H,24,25).
What are the key properties of methyl N-[4-[5-(1-amino-2-phenylethyl)-6-oxo-1H-pyridazin-3-yl]phenyl]carbamate?
methyl N-[4-[5-(1-amino-2-phenylethyl)-6-oxo-1H-pyridazin-3-yl]phenyl]carbamate has a molecular weight of 364.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[5-(1-amino-2-phenylethyl)-6-oxo-1H-pyridazin-3-yl]phenyl]carbamate is sourced from PubChem (CID 66698589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).