N'-hydroxy-2-(3-propan-2-ylphenoxy)pyrimidine-4-carboximidamide

C14H16N4O2 — CID 136907170

IUPACN'-hydroxy-2-(3-propan-2-ylphenoxy)pyrimidine-4-carboximidamide
SMILESCC(C)c1cccc(Oc2nccc(/C(N)=N/O)n2)c1
InChIInChI=1S/C14H16N4O2/c1-9(2)10-4-3-5-11(8-10)20-14-16-7-6-12(17-14)13(15)18-19/h3-9,19H,1-2H3,(H2,15,18)
InChIKeyKMKDHUXWSSPMOI-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.49
Rot. Bonds4

About N'-hydroxy-2-(3-propan-2-ylphenoxy)pyrimidine-4-carboximidamide

N'-hydroxy-2-(3-propan-2-ylphenoxy)pyrimidine-4-carboximidamide (PubChem CID 136907170) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is N'-hydroxy-2-(3-propan-2-ylphenoxy)pyrimidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(3-propan-2-ylphenoxy)pyrimidine-4-carboximidamide
PubChem CID136907170
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC NameN'-hydroxy-2-(3-propan-2-ylphenoxy)pyrimidine-4-carboximidamide
SMILESCC(C)c1cccc(Oc2nccc(/C(N)=N/O)n2)c1
InChIInChI=1S/C14H16N4O2/c1-9(2)10-4-3-5-11(8-10)20-14-16-7-6-12(17-14)13(15)18-19/h3-9,19H,1-2H3,(H2,15,18)
InChIKeyKMKDHUXWSSPMOI-UHFFFAOYSA-N
XLogP2.49
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.49
H-Bond Donors ≤ 52
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

2-(3-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
CID 107548423
N'-hydroxy-2-phenoxypyrimidine-4-carboximidamide
CID 136907091
N'-hydroxy-2-[3-(methoxymethyl)phenoxy]pyrimidine-4-carboximidamide
CID 136907355
N'-hydroxy-4-(3-propan-2-ylphenoxy)benzenecarboximidamide
CID 43111282
2-(4-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
CID 107548421
2-(4-chloro-2,6-dimethylphenoxy)-N'-hydroxypyrimidine-4-carboximidamide
CID 136907157
2-(2-tert-butylphenoxy)-N'-hydroxypyrimidine-4-carboximidamide
CID 136907160
2-(2,3-dichlorophenoxy)-N'-hydroxypyrimidine-4-carboximidamide
CID 136907185
4-(3-propan-2-ylphenoxy)pyridine-2-carboximidamide
CID 62926157
2-(2,5-dimethylpyrazol-3-yl)oxy-N'-hydroxypyrimidine-4-carboximidamide
CID 136986806
2-[2-[di(propan-2-yl)amino]ethoxy]-N'-hydroxypyrimidine-4-carboximidamide
CID 136907412
2-(3-ethoxyphenoxy)pyrimidine-4-carbothioamide
CID 107548622

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(3-propan-2-ylphenoxy)pyrimidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-2-(3-propan-2-ylphenoxy)pyrimidine-4-carboximidamide (CID 136907170) is N'-hydroxy-2-(3-propan-2-ylphenoxy)pyrimidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-(3-propan-2-ylphenoxy)pyrimidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-2-(3-propan-2-ylphenoxy)pyrimidine-4-carboximidamide is CC(C)c1cccc(Oc2nccc(/C(N)=N/O)n2)c1.
What is the InChIKey of N'-hydroxy-2-(3-propan-2-ylphenoxy)pyrimidine-4-carboximidamide?
The InChIKey is KMKDHUXWSSPMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-9(2)10-4-3-5-11(8-10)20-14-16-7-6-12(17-14)13(15)18-19/h3-9,19H,1-2H3,(H2,15,18).
What are the key properties of N'-hydroxy-2-(3-propan-2-ylphenoxy)pyrimidine-4-carboximidamide?
N'-hydroxy-2-(3-propan-2-ylphenoxy)pyrimidine-4-carboximidamide has a molecular weight of 272.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(3-propan-2-ylphenoxy)pyrimidine-4-carboximidamide is sourced from PubChem (CID 136907170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).