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

C13H12F3N5O2 — CID 135426058

IUPAC1-(2-methoxyphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine
SMILESCOc1ccccc1N/C(N)=N/c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C13H12F3N5O2/c1-23-8-5-3-2-4-7(8)18-11(17)21-12-19-9(13(14,15)16)6-10(22)20-12/h2-6H,1H3,(H4,17,18,19,20,21,22)
InChIKeyXPBUUPJVSVUKQE-UHFFFAOYSA-N
MW327.27 g/mol
LogP1.86
Rot. Bonds3

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

1-(2-methoxyphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine (PubChem CID 135426058) has the molecular formula C13H12F3N5O2 and a molecular weight of 327.27 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine
PubChem CID135426058
Molecular FormulaC13H12F3N5O2
Molecular Weight327.27 g/mol
Exact Mass327.09
IUPAC Name1-(2-methoxyphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine
SMILESCOc1ccccc1N/C(N)=N/c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C13H12F3N5O2/c1-23-8-5-3-2-4-7(8)18-11(17)21-12-19-9(13(14,15)16)6-10(22)20-12/h2-6H,1H3,(H4,17,18,19,20,21,22)
InChIKeyXPBUUPJVSVUKQE-UHFFFAOYSA-N
XLogP1.86
TPSA105.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
The IUPAC name of 1-(2-methoxyphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine (CID 135426058) is 1-(2-methoxyphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine.
What is the SMILES notation for 1-(2-methoxyphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
The canonical SMILES for 1-(2-methoxyphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine is COc1ccccc1N/C(N)=N/c1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 1-(2-methoxyphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
The InChIKey is XPBUUPJVSVUKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O2/c1-23-8-5-3-2-4-7(8)18-11(17)21-12-19-9(13(14,15)16)6-10(22)20-12/h2-6H,1H3,(H4,17,18,19,20,21,22).
What are the key properties of 1-(2-methoxyphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
1-(2-methoxyphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine has a molecular weight of 327.27 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine is sourced from PubChem (CID 135426058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).