1-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one

C16H11Cl2F3N6O — CID 24562648

IUPAC1-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one
SMILESNc1nc(Cn2cc(C(F)(F)F)cc(Cl)c2=O)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H11Cl2F3N6O/c17-9-1-3-10(4-2-9)23-15-25-12(24-14(22)26-15)7-27-6-8(16(19,20)21)5-11(18)13(27)28/h1-6H,7H2,(H3,22,23,24,25,26)
InChIKeyNQEOEITUEPQFLG-UHFFFAOYSA-N
MW431.21 g/mol
LogP3.73
Rot. Bonds4

About 1-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one

1-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one (PubChem CID 24562648) has the molecular formula C16H11Cl2F3N6O and a molecular weight of 431.21 g/mol. Its IUPAC name is 1-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one
PubChem CID24562648
Molecular FormulaC16H11Cl2F3N6O
Molecular Weight431.21 g/mol
Exact Mass430.03
IUPAC Name1-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one
SMILESNc1nc(Cn2cc(C(F)(F)F)cc(Cl)c2=O)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H11Cl2F3N6O/c17-9-1-3-10(4-2-9)23-15-25-12(24-14(22)26-15)7-27-6-8(16(19,20)21)5-11(18)13(27)28/h1-6H,7H2,(H3,22,23,24,25,26)
InChIKeyNQEOEITUEPQFLG-UHFFFAOYSA-N
XLogP3.73
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.21
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one (CID 24562648) is 1-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one is Nc1nc(Cn2cc(C(F)(F)F)cc(Cl)c2=O)nc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is NQEOEITUEPQFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N6O/c17-9-1-3-10(4-2-9)23-15-25-12(24-14(22)26-15)7-27-6-8(16(19,20)21)5-11(18)13(27)28/h1-6H,7H2,(H3,22,23,24,25,26).
What are the key properties of 1-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one?
1-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 431.21 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 24562648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).