3-[2-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]ethyl]-1,1-dimethylurea;yttrium

C17H21N4O3Y- — CID 167336750

IUPAC3-[2-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]ethyl]-1,1-dimethylurea;yttrium
SMILESCN(C)C(=O)N[CH-]Cc1ccc(-c2c(CO)cnn(C)c2=O)cc1.[Y]
InChIInChI=1S/C17H21N4O3.Y/c1-20(2)17(24)18-9-8-12-4-6-13(7-5-12)15-14(11-22)10-19-21(3)16(15)23;/h4-7,9-10,22H,8,11H2,1-3H3,(H,18,24);/q-1;
InChIKeyOAXHXNUUDSXIAE-UHFFFAOYSA-N
MW418.29 g/mol
LogP0.91
Rot. Bonds5

About 3-[2-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]ethyl]-1,1-dimethylurea;yttrium

3-[2-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]ethyl]-1,1-dimethylurea;yttrium (PubChem CID 167336750) has the molecular formula C17H21N4O3Y- and a molecular weight of 418.29 g/mol. Its IUPAC name is 3-[2-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]ethyl]-1,1-dimethylurea;yttrium.

Molecular Properties

Compound Name3-[2-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]ethyl]-1,1-dimethylurea;yttrium
PubChem CID167336750
Molecular FormulaC17H21N4O3Y-
Molecular Weight418.29 g/mol
Exact Mass418.07
IUPAC Name3-[2-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]ethyl]-1,1-dimethylurea;yttrium
SMILESCN(C)C(=O)N[CH-]Cc1ccc(-c2c(CO)cnn(C)c2=O)cc1.[Y]
InChIInChI=1S/C17H21N4O3.Y/c1-20(2)17(24)18-9-8-12-4-6-13(7-5-12)15-14(11-22)10-19-21(3)16(15)23;/h4-7,9-10,22H,8,11H2,1-3H3,(H,18,24);/q-1;
InChIKeyOAXHXNUUDSXIAE-UHFFFAOYSA-N
XLogP0.91
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]ethyl]-1,1-dimethylurea;yttrium?
The IUPAC name of 3-[2-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]ethyl]-1,1-dimethylurea;yttrium (CID 167336750) is 3-[2-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]ethyl]-1,1-dimethylurea;yttrium.
What is the SMILES notation for 3-[2-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]ethyl]-1,1-dimethylurea;yttrium?
The canonical SMILES for 3-[2-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]ethyl]-1,1-dimethylurea;yttrium is CN(C)C(=O)N[CH-]Cc1ccc(-c2c(CO)cnn(C)c2=O)cc1.[Y].
What is the InChIKey of 3-[2-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]ethyl]-1,1-dimethylurea;yttrium?
The InChIKey is OAXHXNUUDSXIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N4O3.Y/c1-20(2)17(24)18-9-8-12-4-6-13(7-5-12)15-14(11-22)10-19-21(3)16(15)23;/h4-7,9-10,22H,8,11H2,1-3H3,(H,18,24);/q-1;.
What are the key properties of 3-[2-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]ethyl]-1,1-dimethylurea;yttrium?
3-[2-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]ethyl]-1,1-dimethylurea;yttrium has a molecular weight of 418.29 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]ethyl]-1,1-dimethylurea;yttrium is sourced from PubChem (CID 167336750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).