3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide

C8H12ClN5O2 — CID 136900953

IUPAC3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide
SMILESCN(CCC(N)=NO)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN5O2/c1-14(3-2-5(10)13-16)7-6(9)8(15)12-4-11-7/h4,16H,2-3H2,1H3,(H2,10,13)(H,11,12,15)
InChIKeyTVYRLPPLYAMNMS-UHFFFAOYSA-N
MW245.67 g/mol
LogP-0.00
Rot. Bonds4

About 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide

3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide (PubChem CID 136900953) has the molecular formula C8H12ClN5O2 and a molecular weight of 245.67 g/mol. Its IUPAC name is 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide
PubChem CID136900953
Molecular FormulaC8H12ClN5O2
Molecular Weight245.67 g/mol
Exact Mass245.07
IUPAC Name3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide
SMILESCN(CCC(N)=NO)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN5O2/c1-14(3-2-5(10)13-16)7-6(9)8(15)12-4-11-7/h4,16H,2-3H2,1H3,(H2,10,13)(H,11,12,15)
InChIKeyTVYRLPPLYAMNMS-UHFFFAOYSA-N
XLogP-0.00
TPSA107.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide (CID 136900953) is 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide is CN(CCC(N)=NO)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide?
The InChIKey is TVYRLPPLYAMNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN5O2/c1-14(3-2-5(10)13-16)7-6(9)8(15)12-4-11-7/h4,16H,2-3H2,1H3,(H2,10,13)(H,11,12,15).
What are the key properties of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide?
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide has a molecular weight of 245.67 g/mol, XLogP of -0.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 136900953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).