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

C21H18ClF3N4O3 — CID 143811112

IUPAC4-(2-chloro-5-ethoxyanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(Nc2cc(OCC)ccc2Cl)nc(Cc2ccccc2OC(F)(F)F)[nH]c1=O
InChIInChI=1S/C21H18ClF3N4O3/c1-2-31-13-7-8-15(22)16(10-13)27-19-14(11-26)20(30)29-18(28-19)9-12-5-3-4-6-17(12)32-21(23,24)25/h3-8,10-11,26H,2,9H2,1H3,(H2,27,28,29,30)/b26-11+
InChIKeyAFFBXKWXOPTIRM-KBKYJPHKSA-N
MW466.85 g/mol
LogP5.05
Rot. Bonds8

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

4-(2-chloro-5-ethoxyanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one (PubChem CID 143811112) has the molecular formula C21H18ClF3N4O3 and a molecular weight of 466.85 g/mol. Its IUPAC name is 4-(2-chloro-5-ethoxyanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-chloro-5-ethoxyanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one
PubChem CID143811112
Molecular FormulaC21H18ClF3N4O3
Molecular Weight466.85 g/mol
Exact Mass466.10
IUPAC Name4-(2-chloro-5-ethoxyanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(Nc2cc(OCC)ccc2Cl)nc(Cc2ccccc2OC(F)(F)F)[nH]c1=O
InChIInChI=1S/C21H18ClF3N4O3/c1-2-31-13-7-8-15(22)16(10-13)27-19-14(11-26)20(30)29-18(28-19)9-12-5-3-4-6-17(12)32-21(23,24)25/h3-8,10-11,26H,2,9H2,1H3,(H2,27,28,29,30)/b26-11+
InChIKeyAFFBXKWXOPTIRM-KBKYJPHKSA-N
XLogP5.05
TPSA100.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.85
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-chloro-5-ethoxyanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-chloro-5-ethoxyanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one (CID 143811112) is 4-(2-chloro-5-ethoxyanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-chloro-5-ethoxyanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-chloro-5-ethoxyanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one is [H]/N=C/c1c(Nc2cc(OCC)ccc2Cl)nc(Cc2ccccc2OC(F)(F)F)[nH]c1=O.
What is the InChIKey of 4-(2-chloro-5-ethoxyanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one?
The InChIKey is AFFBXKWXOPTIRM-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3/c1-2-31-13-7-8-15(22)16(10-13)27-19-14(11-26)20(30)29-18(28-19)9-12-5-3-4-6-17(12)32-21(23,24)25/h3-8,10-11,26H,2,9H2,1H3,(H2,27,28,29,30)/b26-11+.
What are the key properties of 4-(2-chloro-5-ethoxyanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one?
4-(2-chloro-5-ethoxyanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one has a molecular weight of 466.85 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-ethoxyanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 143811112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).