4-(2,3-dimethylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one

C21H19F3N4O2 — CID 143811106

IUPAC4-(2,3-dimethylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(Nc2cccc(C)c2C)nc(Cc2ccccc2OC(F)(F)F)[nH]c1=O
InChIInChI=1S/C21H19F3N4O2/c1-12-6-5-8-16(13(12)2)26-19-15(11-25)20(29)28-18(27-19)10-14-7-3-4-9-17(14)30-21(22,23)24/h3-9,11,25H,10H2,1-2H3,(H2,26,27,28,29)/b25-11+
InChIKeyYBGXKPHSKALCIG-OPEKNORGSA-N
MW416.40 g/mol
LogP4.62
Rot. Bonds6

About 4-(2,3-dimethylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one

4-(2,3-dimethylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one (PubChem CID 143811106) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 4-(2,3-dimethylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,3-dimethylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one
PubChem CID143811106
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name4-(2,3-dimethylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(Nc2cccc(C)c2C)nc(Cc2ccccc2OC(F)(F)F)[nH]c1=O
InChIInChI=1S/C21H19F3N4O2/c1-12-6-5-8-16(13(12)2)26-19-15(11-25)20(29)28-18(27-19)10-14-7-3-4-9-17(14)30-21(22,23)24/h3-9,11,25H,10H2,1-2H3,(H2,26,27,28,29)/b25-11+
InChIKeyYBGXKPHSKALCIG-OPEKNORGSA-N
XLogP4.62
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,3-dimethylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one (CID 143811106) is 4-(2,3-dimethylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,3-dimethylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,3-dimethylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one is [H]/N=C/c1c(Nc2cccc(C)c2C)nc(Cc2ccccc2OC(F)(F)F)[nH]c1=O.
What is the InChIKey of 4-(2,3-dimethylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one?
The InChIKey is YBGXKPHSKALCIG-OPEKNORGSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-12-6-5-8-16(13(12)2)26-19-15(11-25)20(29)28-18(27-19)10-14-7-3-4-9-17(14)30-21(22,23)24/h3-9,11,25H,10H2,1-2H3,(H2,26,27,28,29)/b25-11+.
What are the key properties of 4-(2,3-dimethylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one?
4-(2,3-dimethylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one has a molecular weight of 416.40 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 143811106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).