5-phenyldiazenyl-2,4-bis(trifluoromethyl)-1H-pyrimidin-6-one

C12H6F6N4O — CID 144715291

IUPAC5-phenyldiazenyl-2,4-bis(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C(F)(F)F)nc(C(F)(F)F)c1/N=N/c1ccccc1
InChIInChI=1S/C12H6F6N4O/c13-11(14,15)8-7(22-21-6-4-2-1-3-5-6)9(23)20-10(19-8)12(16,17)18/h1-5H,(H,19,20,23)/b22-21+
InChIKeyTYCMUUVSOAIEBU-QURGRASLSA-N
MW336.20 g/mol
LogP4.22
Rot. Bonds2

About 5-phenyldiazenyl-2,4-bis(trifluoromethyl)-1H-pyrimidin-6-one

5-phenyldiazenyl-2,4-bis(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 144715291) has the molecular formula C12H6F6N4O and a molecular weight of 336.20 g/mol. Its IUPAC name is 5-phenyldiazenyl-2,4-bis(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-phenyldiazenyl-2,4-bis(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID144715291
Molecular FormulaC12H6F6N4O
Molecular Weight336.20 g/mol
Exact Mass336.04
IUPAC Name5-phenyldiazenyl-2,4-bis(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C(F)(F)F)nc(C(F)(F)F)c1/N=N/c1ccccc1
InChIInChI=1S/C12H6F6N4O/c13-11(14,15)8-7(22-21-6-4-2-1-3-5-6)9(23)20-10(19-8)12(16,17)18/h1-5H,(H,19,20,23)/b22-21+
InChIKeyTYCMUUVSOAIEBU-QURGRASLSA-N
XLogP4.22
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyphenyl)-5-phenyldiazenyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137052412
2-(2-imidazol-1-ylethyl)-5-phenyldiazenyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137153984
6-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 171349416
2-amino-4-(dimethoxymethyl)-5-phenyldiazenyl-1H-pyrimidin-6-one
CID 135712962
3-phenyldiazenyl-7-(trifluoromethyl)-1H-indol-2-ol
CID 136866763
7-amino-6-phenyldiazenyl-4H-tetrazolo[1,5-a]pyrimidin-5-one
CID 139216020
2-(4-phenyldiazenylphenoxy)-3H-quinazolin-4-one
CID 135697144
diphenyldiazene;hydrofluoride
CID 174857584
4-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 3345502
6-methyl-2-(trifluoromethyl)-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one
CID 177168172
2-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-3H-quinazolin-4-one
CID 168553191
4,5-diamino-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135741941

Frequently Asked Questions

What is the IUPAC name of 5-phenyldiazenyl-2,4-bis(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-phenyldiazenyl-2,4-bis(trifluoromethyl)-1H-pyrimidin-6-one (CID 144715291) is 5-phenyldiazenyl-2,4-bis(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-phenyldiazenyl-2,4-bis(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-phenyldiazenyl-2,4-bis(trifluoromethyl)-1H-pyrimidin-6-one is O=c1[nH]c(C(F)(F)F)nc(C(F)(F)F)c1/N=N/c1ccccc1.
What is the InChIKey of 5-phenyldiazenyl-2,4-bis(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is TYCMUUVSOAIEBU-QURGRASLSA-N. The full InChI is InChI=1S/C12H6F6N4O/c13-11(14,15)8-7(22-21-6-4-2-1-3-5-6)9(23)20-10(19-8)12(16,17)18/h1-5H,(H,19,20,23)/b22-21+.
What are the key properties of 5-phenyldiazenyl-2,4-bis(trifluoromethyl)-1H-pyrimidin-6-one?
5-phenyldiazenyl-2,4-bis(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 336.20 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyldiazenyl-2,4-bis(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 144715291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).