4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2,6-difluorophenyl)methyl]-1,2,4-triazine-3,5-dione

C24H19ClF2N4O2 — CID 22313069

IUPAC4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2,6-difluorophenyl)methyl]-1,2,4-triazine-3,5-dione
SMILESNC(Cn1c(=O)c(Cc2c(F)cccc2F)nn(-c2ccccc2Cl)c1=O)c1ccccc1
InChIInChI=1S/C24H19ClF2N4O2/c25-17-9-4-5-12-22(17)31-24(33)30(14-20(28)15-7-2-1-3-8-15)23(32)21(29-31)13-16-18(26)10-6-11-19(16)27/h1-12,20H,13-14,28H2
InChIKeyQCCNPFAEVKNCCE-UHFFFAOYSA-N
MW468.89 g/mol
LogP3.62
Rot. Bonds6

About 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2,6-difluorophenyl)methyl]-1,2,4-triazine-3,5-dione

4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2,6-difluorophenyl)methyl]-1,2,4-triazine-3,5-dione (PubChem CID 22313069) has the molecular formula C24H19ClF2N4O2 and a molecular weight of 468.89 g/mol. Its IUPAC name is 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2,6-difluorophenyl)methyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2,6-difluorophenyl)methyl]-1,2,4-triazine-3,5-dione
PubChem CID22313069
Molecular FormulaC24H19ClF2N4O2
Molecular Weight468.89 g/mol
Exact Mass468.12
IUPAC Name4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2,6-difluorophenyl)methyl]-1,2,4-triazine-3,5-dione
SMILESNC(Cn1c(=O)c(Cc2c(F)cccc2F)nn(-c2ccccc2Cl)c1=O)c1ccccc1
InChIInChI=1S/C24H19ClF2N4O2/c25-17-9-4-5-12-22(17)31-24(33)30(14-20(28)15-7-2-1-3-8-15)23(32)21(29-31)13-16-18(26)10-6-11-19(16)27/h1-12,20H,13-14,28H2
InChIKeyQCCNPFAEVKNCCE-UHFFFAOYSA-N
XLogP3.62
TPSA82.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2,6-difluorophenyl)methyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2,6-difluorophenyl)methyl]-1,2,4-triazine-3,5-dione (CID 22313069) is 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2,6-difluorophenyl)methyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2,6-difluorophenyl)methyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2,6-difluorophenyl)methyl]-1,2,4-triazine-3,5-dione is NC(Cn1c(=O)c(Cc2c(F)cccc2F)nn(-c2ccccc2Cl)c1=O)c1ccccc1.
What is the InChIKey of 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2,6-difluorophenyl)methyl]-1,2,4-triazine-3,5-dione?
The InChIKey is QCCNPFAEVKNCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N4O2/c25-17-9-4-5-12-22(17)31-24(33)30(14-20(28)15-7-2-1-3-8-15)23(32)21(29-31)13-16-18(26)10-6-11-19(16)27/h1-12,20H,13-14,28H2.
What are the key properties of 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2,6-difluorophenyl)methyl]-1,2,4-triazine-3,5-dione?
4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2,6-difluorophenyl)methyl]-1,2,4-triazine-3,5-dione has a molecular weight of 468.89 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2,6-difluorophenyl)methyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 22313069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).