4-(2-bromo-5-methylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one

C20H16BrF3N4O2 — CID 143811105

IUPAC4-(2-bromo-5-methylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(Nc2cc(C)ccc2Br)nc(Cc2ccccc2OC(F)(F)F)[nH]c1=O
InChIInChI=1S/C20H16BrF3N4O2/c1-11-6-7-14(21)15(8-11)26-18-13(10-25)19(29)28-17(27-18)9-12-4-2-3-5-16(12)30-20(22,23)24/h2-8,10,25H,9H2,1H3,(H2,26,27,28,29)/b25-10+
InChIKeyVKBNWFOAGCQHSH-KIBLKLHPSA-N
MW481.27 g/mol
LogP5.07
Rot. Bonds6

About 4-(2-bromo-5-methylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one

4-(2-bromo-5-methylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one (PubChem CID 143811105) has the molecular formula C20H16BrF3N4O2 and a molecular weight of 481.27 g/mol. Its IUPAC name is 4-(2-bromo-5-methylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-bromo-5-methylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one
PubChem CID143811105
Molecular FormulaC20H16BrF3N4O2
Molecular Weight481.27 g/mol
Exact Mass480.04
IUPAC Name4-(2-bromo-5-methylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(Nc2cc(C)ccc2Br)nc(Cc2ccccc2OC(F)(F)F)[nH]c1=O
InChIInChI=1S/C20H16BrF3N4O2/c1-11-6-7-14(21)15(8-11)26-18-13(10-25)19(29)28-17(27-18)9-12-4-2-3-5-16(12)30-20(22,23)24/h2-8,10,25H,9H2,1H3,(H2,26,27,28,29)/b25-10+
InChIKeyVKBNWFOAGCQHSH-KIBLKLHPSA-N
XLogP5.07
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.27
LogP ≤ 55.07
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-bromo-5-methylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-bromo-5-methylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one (CID 143811105) is 4-(2-bromo-5-methylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-bromo-5-methylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-bromo-5-methylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one is [H]/N=C/c1c(Nc2cc(C)ccc2Br)nc(Cc2ccccc2OC(F)(F)F)[nH]c1=O.
What is the InChIKey of 4-(2-bromo-5-methylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one?
The InChIKey is VKBNWFOAGCQHSH-KIBLKLHPSA-N. The full InChI is InChI=1S/C20H16BrF3N4O2/c1-11-6-7-14(21)15(8-11)26-18-13(10-25)19(29)28-17(27-18)9-12-4-2-3-5-16(12)30-20(22,23)24/h2-8,10,25H,9H2,1H3,(H2,26,27,28,29)/b25-10+.
What are the key properties of 4-(2-bromo-5-methylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one?
4-(2-bromo-5-methylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one has a molecular weight of 481.27 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-methylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 143811105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).