1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]-4-(hydroxyamino)pyrimidin-2-one;piperazin-4-ide;yttrium

C20H28N7O2Y- — CID 154650558

IUPAC1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]-4-(hydroxyamino)pyrimidin-2-one;piperazin-4-ide;yttrium
SMILESC1CNCC[N-]1.NC1C2CN(Cc3ccc(-n4ccc(NO)nc4=O)cc3)CC12.[Y]
InChIInChI=1S/C16H19N5O2.C4H9N2.Y/c17-15-12-8-20(9-13(12)15)7-10-1-3-11(4-2-10)21-6-5-14(19-23)18-16(21)22;1-2-6-4-3-5-1;/h1-6,12-13,15,23H,7-9,17H2,(H,18,19,22);5H,1-4H2;/q;-1;
InChIKeyQZGOQLALYRQSHO-UHFFFAOYSA-N
MW487.40 g/mol
LogP0.38
Rot. Bonds4

About 1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]-4-(hydroxyamino)pyrimidin-2-one;piperazin-4-ide;yttrium

1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]-4-(hydroxyamino)pyrimidin-2-one;piperazin-4-ide;yttrium (PubChem CID 154650558) has the molecular formula C20H28N7O2Y- and a molecular weight of 487.40 g/mol. Its IUPAC name is 1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]-4-(hydroxyamino)pyrimidin-2-one;piperazin-4-ide;yttrium.

Molecular Properties

Compound Name1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]-4-(hydroxyamino)pyrimidin-2-one;piperazin-4-ide;yttrium
PubChem CID154650558
Molecular FormulaC20H28N7O2Y-
Molecular Weight487.40 g/mol
Exact Mass487.14
IUPAC Name1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]-4-(hydroxyamino)pyrimidin-2-one;piperazin-4-ide;yttrium
SMILESC1CNCC[N-]1.NC1C2CN(Cc3ccc(-n4ccc(NO)nc4=O)cc3)CC12.[Y]
InChIInChI=1S/C16H19N5O2.C4H9N2.Y/c17-15-12-8-20(9-13(12)15)7-10-1-3-11(4-2-10)21-6-5-14(19-23)18-16(21)22;1-2-6-4-3-5-1;/h1-6,12-13,15,23H,7-9,17H2,(H,18,19,22);5H,1-4H2;/q;-1;
InChIKeyQZGOQLALYRQSHO-UHFFFAOYSA-N
XLogP0.38
TPSA122.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]-4-(hydroxyamino)pyrimidin-2-one;piperazin-4-ide;yttrium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxamide
CID 154650549
N-[1-[4-[[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-3-(2-aminoethyl)azetidine-1-carboxamide
CID 154650891
N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 155006500
[3-[[4-[2-oxo-4-(piperazine-1-carbonylamino)pyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid
CID 154998865
N-[1-[4-[[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651580
N-[1-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 155006466
N-[1-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 168747598
N-[1-[4-[[(1R,2S,5R,6R)-6-amino-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154650376
N-[1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154650492
N-[1-[4-[[(1R,6R,7S)-7-amino-3-azabicyclo[4.1.0]heptan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
CID 162516543
N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154650397
N-[1-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651648

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]-4-(hydroxyamino)pyrimidin-2-one;piperazin-4-ide;yttrium?
The IUPAC name of 1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]-4-(hydroxyamino)pyrimidin-2-one;piperazin-4-ide;yttrium (CID 154650558) is 1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]-4-(hydroxyamino)pyrimidin-2-one;piperazin-4-ide;yttrium.
What is the SMILES notation for 1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]-4-(hydroxyamino)pyrimidin-2-one;piperazin-4-ide;yttrium?
The canonical SMILES for 1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]-4-(hydroxyamino)pyrimidin-2-one;piperazin-4-ide;yttrium is C1CNCC[N-]1.NC1C2CN(Cc3ccc(-n4ccc(NO)nc4=O)cc3)CC12.[Y].
What is the InChIKey of 1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]-4-(hydroxyamino)pyrimidin-2-one;piperazin-4-ide;yttrium?
The InChIKey is QZGOQLALYRQSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2.C4H9N2.Y/c17-15-12-8-20(9-13(12)15)7-10-1-3-11(4-2-10)21-6-5-14(19-23)18-16(21)22;1-2-6-4-3-5-1;/h1-6,12-13,15,23H,7-9,17H2,(H,18,19,22);5H,1-4H2;/q;-1;.
What are the key properties of 1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]-4-(hydroxyamino)pyrimidin-2-one;piperazin-4-ide;yttrium?
1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]-4-(hydroxyamino)pyrimidin-2-one;piperazin-4-ide;yttrium has a molecular weight of 487.40 g/mol, XLogP of 0.38, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]-4-(hydroxyamino)pyrimidin-2-one;piperazin-4-ide;yttrium is sourced from PubChem (CID 154650558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).