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

C12H8F5N5O — CID 135426061

IUPAC1-(2,4-difluorophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine
SMILESN/C(=N\c1nc(C(F)(F)F)cc(=O)[nH]1)Nc1ccc(F)cc1F
InChIInChI=1S/C12H8F5N5O/c13-5-1-2-7(6(14)3-5)19-10(18)22-11-20-8(12(15,16)17)4-9(23)21-11/h1-4H,(H4,18,19,20,21,22,23)
InChIKeyWQNAKHVFUXJNPT-UHFFFAOYSA-N
MW333.22 g/mol
LogP2.13
Rot. Bonds2

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

1-(2,4-difluorophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine (PubChem CID 135426061) has the molecular formula C12H8F5N5O and a molecular weight of 333.22 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine
PubChem CID135426061
Molecular FormulaC12H8F5N5O
Molecular Weight333.22 g/mol
Exact Mass333.06
IUPAC Name1-(2,4-difluorophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine
SMILESN/C(=N\c1nc(C(F)(F)F)cc(=O)[nH]1)Nc1ccc(F)cc1F
InChIInChI=1S/C12H8F5N5O/c13-5-1-2-7(6(14)3-5)19-10(18)22-11-20-8(12(15,16)17)4-9(23)21-11/h1-4H,(H4,18,19,20,21,22,23)
InChIKeyWQNAKHVFUXJNPT-UHFFFAOYSA-N
XLogP2.13
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 52.13
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
The IUPAC name of 1-(2,4-difluorophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine (CID 135426061) is 1-(2,4-difluorophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine is N/C(=N\c1nc(C(F)(F)F)cc(=O)[nH]1)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
The InChIKey is WQNAKHVFUXJNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5N5O/c13-5-1-2-7(6(14)3-5)19-10(18)22-11-20-8(12(15,16)17)4-9(23)21-11/h1-4H,(H4,18,19,20,21,22,23).
What are the key properties of 1-(2,4-difluorophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine?
1-(2,4-difluorophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine has a molecular weight of 333.22 g/mol, XLogP of 2.13, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine is sourced from PubChem (CID 135426061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).