3-chloro-N'-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzenecarboximidamide

C14H16ClN5O — CID 102667163

IUPAC3-chloro-N'-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzenecarboximidamide
SMILESCc1nccc(CNCc2ccc(/C(N)=N/O)cc2Cl)n1
InChIInChI=1S/C14H16ClN5O/c1-9-18-5-4-12(19-9)8-17-7-11-3-2-10(6-13(11)15)14(16)20-21/h2-6,17,21H,7-8H2,1H3,(H2,16,20)
InChIKeyAQIQXYDLTYVDLA-UHFFFAOYSA-N
MW305.77 g/mol
LogP1.82
Rot. Bonds5

About 3-chloro-N'-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzenecarboximidamide (PubChem CID 102667163) has the molecular formula C14H16ClN5O and a molecular weight of 305.77 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzenecarboximidamide
PubChem CID102667163
Molecular FormulaC14H16ClN5O
Molecular Weight305.77 g/mol
Exact Mass305.10
IUPAC Name3-chloro-N'-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzenecarboximidamide
SMILESCc1nccc(CNCc2ccc(/C(N)=N/O)cc2Cl)n1
InChIInChI=1S/C14H16ClN5O/c1-9-18-5-4-12(19-9)8-17-7-11-3-2-10(6-13(11)15)14(16)20-21/h2-6,17,21H,7-8H2,1H3,(H2,16,20)
InChIKeyAQIQXYDLTYVDLA-UHFFFAOYSA-N
XLogP1.82
TPSA96.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 51.82
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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Related Compounds

3-chloro-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzamide
CID 102664162
3-chloro-N'-hydroxy-4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzenecarboximidamide
CID 102667128
3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide
CID 102667052
3-chloro-N'-hydroxy-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide
CID 106400084
3-chloro-N'-hydroxy-4-[(2-hydroxyethylamino)methyl]benzenecarboximidamide
CID 102667080
3-chloro-N'-hydroxy-4-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 102667140
N'-hydroxy-3-[(2-methylpyrimidin-4-yl)methylamino]propanimidamide
CID 77030166
3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide
CID 102667180
3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 114267018
3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide
CID 102666967
3-chloro-N'-hydroxy-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667278
4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide
CID 102667101

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzenecarboximidamide (CID 102667163) is 3-chloro-N'-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzenecarboximidamide is Cc1nccc(CNCc2ccc(/C(N)=N/O)cc2Cl)n1.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzenecarboximidamide?
The InChIKey is AQIQXYDLTYVDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O/c1-9-18-5-4-12(19-9)8-17-7-11-3-2-10(6-13(11)15)14(16)20-21/h2-6,17,21H,7-8H2,1H3,(H2,16,20).
What are the key properties of 3-chloro-N'-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzenecarboximidamide has a molecular weight of 305.77 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 102667163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).