1-amino-2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-3-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrimidin-4-one

C20H11Cl3F9N3O — CID 172765439

IUPAC1-amino-2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-3-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrimidin-4-one
SMILESNN1C(C(F)(F)F)=C(Cl)C(=O)N(Cc2cc(Cl)cc(Cl)c2)C1c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H11Cl3F9N3O/c21-10-3-8(4-11(22)6-10)7-34-16(35(33)15(20(30,31)32)14(23)17(34)36)12-2-1-9(18(24,25)26)5-13(12)19(27,28)29/h1-6,16H,7,33H2
InChIKeyMGBQHZIZJAKELZ-UHFFFAOYSA-N
MW586.67 g/mol
LogP7.26
Rot. Bonds3

About 1-amino-2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-3-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrimidin-4-one

1-amino-2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-3-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrimidin-4-one (PubChem CID 172765439) has the molecular formula C20H11Cl3F9N3O and a molecular weight of 586.67 g/mol. Its IUPAC name is 1-amino-2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-3-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrimidin-4-one.

Molecular Properties

Compound Name1-amino-2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-3-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrimidin-4-one
PubChem CID172765439
Molecular FormulaC20H11Cl3F9N3O
Molecular Weight586.67 g/mol
Exact Mass584.98
IUPAC Name1-amino-2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-3-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrimidin-4-one
SMILESNN1C(C(F)(F)F)=C(Cl)C(=O)N(Cc2cc(Cl)cc(Cl)c2)C1c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H11Cl3F9N3O/c21-10-3-8(4-11(22)6-10)7-34-16(35(33)15(20(30,31)32)14(23)17(34)36)12-2-1-9(18(24,25)26)5-13(12)19(27,28)29/h1-6,16H,7,33H2
InChIKeyMGBQHZIZJAKELZ-UHFFFAOYSA-N
XLogP7.26
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-3-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrimidin-4-one?
The IUPAC name of 1-amino-2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-3-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrimidin-4-one (CID 172765439) is 1-amino-2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-3-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrimidin-4-one.
What is the SMILES notation for 1-amino-2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-3-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrimidin-4-one?
The canonical SMILES for 1-amino-2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-3-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrimidin-4-one is NN1C(C(F)(F)F)=C(Cl)C(=O)N(Cc2cc(Cl)cc(Cl)c2)C1c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 1-amino-2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-3-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrimidin-4-one?
The InChIKey is MGBQHZIZJAKELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl3F9N3O/c21-10-3-8(4-11(22)6-10)7-34-16(35(33)15(20(30,31)32)14(23)17(34)36)12-2-1-9(18(24,25)26)5-13(12)19(27,28)29/h1-6,16H,7,33H2.
What are the key properties of 1-amino-2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-3-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrimidin-4-one?
1-amino-2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-3-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrimidin-4-one has a molecular weight of 586.67 g/mol, XLogP of 7.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[2,4-bis(trifluoromethyl)phenyl]-5-chloro-3-[(3,5-dichlorophenyl)methyl]-6-(trifluoromethyl)-2H-pyrimidin-4-one is sourced from PubChem (CID 172765439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).