N'-hydroxy-4-[3-(trifluoromethyl)phenyl]pyrimidine-2-carboximidamide

C12H9F3N4O — CID 137159118

IUPACN'-hydroxy-4-[3-(trifluoromethyl)phenyl]pyrimidine-2-carboximidamide
SMILESNC(=NO)c1nccc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H9F3N4O/c13-12(14,15)8-3-1-2-7(6-8)9-4-5-17-11(18-9)10(16)19-20/h1-6,20H,(H2,16,19)
InChIKeyKMVZRMTZNSDJJT-UHFFFAOYSA-N
MW282.23 g/mol
LogP2.26
Rot. Bonds2

About N'-hydroxy-4-[3-(trifluoromethyl)phenyl]pyrimidine-2-carboximidamide

N'-hydroxy-4-[3-(trifluoromethyl)phenyl]pyrimidine-2-carboximidamide (PubChem CID 137159118) has the molecular formula C12H9F3N4O and a molecular weight of 282.23 g/mol. Its IUPAC name is N'-hydroxy-4-[3-(trifluoromethyl)phenyl]pyrimidine-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[3-(trifluoromethyl)phenyl]pyrimidine-2-carboximidamide
PubChem CID137159118
Molecular FormulaC12H9F3N4O
Molecular Weight282.23 g/mol
Exact Mass282.07
IUPAC NameN'-hydroxy-4-[3-(trifluoromethyl)phenyl]pyrimidine-2-carboximidamide
SMILESNC(=NO)c1nccc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H9F3N4O/c13-12(14,15)8-3-1-2-7(6-8)9-4-5-17-11(18-9)10(16)19-20/h1-6,20H,(H2,16,19)
InChIKeyKMVZRMTZNSDJJT-UHFFFAOYSA-N
XLogP2.26
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-Phenylpyrimidine
CID 18923
4-[(E)-2-phenylethenyl]pyrimidin-2-amine
CID 46911068
2-Amino-4-phenylpyrimidine
CID 598777
5-Methyl-4-phenylpyrimidin-2-amine
CID 317238
5-((3-(Trifluoromethyl)phenyl)methyl)-2,4-pyrimidinediamine
CID 579834
4-(Pyridin-3-yl)pyrimidin-2-amine
CID 12450582
2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 25070582
2-(4-Methylpiperazin-1-yl)-4-phenylpyrimidine
CID 10332554
4-(3-Piperidin-1-Ylpropyl)-6-[3-(Trifluoromethyl)phenyl]pyrimidine-2-Carbonitrile
CID 11516307
2-Benzyl-4-methylpyrimidine
CID 915660
2-Chloro-4-phenylpyrimidine
CID 605356
5-[2-(4-Carbamimidoylphenyl)pyrimidin-5-yl]pyridine-2-carboximidamide
CID 46225710

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[3-(trifluoromethyl)phenyl]pyrimidine-2-carboximidamide?
The IUPAC name of N'-hydroxy-4-[3-(trifluoromethyl)phenyl]pyrimidine-2-carboximidamide (CID 137159118) is N'-hydroxy-4-[3-(trifluoromethyl)phenyl]pyrimidine-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-[3-(trifluoromethyl)phenyl]pyrimidine-2-carboximidamide?
The canonical SMILES for N'-hydroxy-4-[3-(trifluoromethyl)phenyl]pyrimidine-2-carboximidamide is NC(=NO)c1nccc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N'-hydroxy-4-[3-(trifluoromethyl)phenyl]pyrimidine-2-carboximidamide?
The InChIKey is KMVZRMTZNSDJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O/c13-12(14,15)8-3-1-2-7(6-8)9-4-5-17-11(18-9)10(16)19-20/h1-6,20H,(H2,16,19).
What are the key properties of N'-hydroxy-4-[3-(trifluoromethyl)phenyl]pyrimidine-2-carboximidamide?
N'-hydroxy-4-[3-(trifluoromethyl)phenyl]pyrimidine-2-carboximidamide has a molecular weight of 282.23 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[3-(trifluoromethyl)phenyl]pyrimidine-2-carboximidamide is sourced from PubChem (CID 137159118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).