3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxy-2-methylpropanimidamide

C9H14ClN5O2 — CID 136900960

IUPAC3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCC(CN(C)c1nc[nH]c(=O)c1Cl)C(N)=NO
InChIInChI=1S/C9H14ClN5O2/c1-5(7(11)14-17)3-15(2)8-6(10)9(16)13-4-12-8/h4-5,17H,3H2,1-2H3,(H2,11,14)(H,12,13,16)
InChIKeyCFKVBVZWYRPPBE-UHFFFAOYSA-N
MW259.70 g/mol
LogP0.24
Rot. Bonds4

About 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxy-2-methylpropanimidamide

3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 136900960) has the molecular formula C9H14ClN5O2 and a molecular weight of 259.70 g/mol. Its IUPAC name is 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxy-2-methylpropanimidamide
PubChem CID136900960
Molecular FormulaC9H14ClN5O2
Molecular Weight259.70 g/mol
Exact Mass259.08
IUPAC Name3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCC(CN(C)c1nc[nH]c(=O)c1Cl)C(N)=NO
InChIInChI=1S/C9H14ClN5O2/c1-5(7(11)14-17)3-15(2)8-6(10)9(16)13-4-12-8/h4-5,17H,3H2,1-2H3,(H2,11,14)(H,12,13,16)
InChIKeyCFKVBVZWYRPPBE-UHFFFAOYSA-N
XLogP0.24
TPSA107.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 50.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxy-2-methylpropanimidamide (CID 136900960) is 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxy-2-methylpropanimidamide is CC(CN(C)c1nc[nH]c(=O)c1Cl)C(N)=NO.
What is the InChIKey of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is CFKVBVZWYRPPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN5O2/c1-5(7(11)14-17)3-15(2)8-6(10)9(16)13-4-12-8/h4-5,17H,3H2,1-2H3,(H2,11,14)(H,12,13,16).
What are the key properties of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxy-2-methylpropanimidamide?
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 259.70 g/mol, XLogP of 0.24, 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'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 136900960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).