1-(4-iodophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine

C12H9F3IN5O — CID 135447300

IUPAC1-(4-iodophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine
SMILESN/C(=N\c1nc(C(F)(F)F)cc(=O)[nH]1)Nc1ccc(I)cc1
InChIInChI=1S/C12H9F3IN5O/c13-12(14,15)8-5-9(22)20-11(19-8)21-10(17)18-7-3-1-6(16)2-4-7/h1-5H,(H4,17,18,19,20,21,22)
InChIKeyUTONCWYNWJNGMN-UHFFFAOYSA-N
MW423.14 g/mol
LogP2.45
Rot. Bonds2

About 1-(4-iodophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine

1-(4-iodophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine (PubChem CID 135447300) has the molecular formula C12H9F3IN5O and a molecular weight of 423.14 g/mol. Its IUPAC name is 1-(4-iodophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine.

Molecular Properties

Compound Name1-(4-iodophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine
PubChem CID135447300
Molecular FormulaC12H9F3IN5O
Molecular Weight423.14 g/mol
Exact Mass422.98
IUPAC Name1-(4-iodophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine
SMILESN/C(=N\c1nc(C(F)(F)F)cc(=O)[nH]1)Nc1ccc(I)cc1
InChIInChI=1S/C12H9F3IN5O/c13-12(14,15)8-5-9(22)20-11(19-8)21-10(17)18-7-3-1-6(16)2-4-7/h1-5H,(H4,17,18,19,20,21,22)
InChIKeyUTONCWYNWJNGMN-UHFFFAOYSA-N
XLogP2.45
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.14
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
The IUPAC name of 1-(4-iodophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine (CID 135447300) is 1-(4-iodophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine.
What is the SMILES notation for 1-(4-iodophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
The canonical SMILES for 1-(4-iodophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine is N/C(=N\c1nc(C(F)(F)F)cc(=O)[nH]1)Nc1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
The InChIKey is UTONCWYNWJNGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3IN5O/c13-12(14,15)8-5-9(22)20-11(19-8)21-10(17)18-7-3-1-6(16)2-4-7/h1-5H,(H4,17,18,19,20,21,22).
What are the key properties of 1-(4-iodophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
1-(4-iodophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine has a molecular weight of 423.14 g/mol, XLogP of 2.45, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine is sourced from PubChem (CID 135447300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).