2-(2-amino-2-phenylethyl)-4-(2-chloro-3-methoxyphenyl)-6-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-dione

C25H22ClFN4O3 — CID 22313002

IUPAC2-(2-amino-2-phenylethyl)-4-(2-chloro-3-methoxyphenyl)-6-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-dione
SMILESCOc1cccc(-n2c(=O)c(Cc3ccccc3F)nn(CC(N)c3ccccc3)c2=O)c1Cl
InChIInChI=1S/C25H22ClFN4O3/c1-34-22-13-7-12-21(23(22)26)31-24(32)20(14-17-10-5-6-11-18(17)27)29-30(25(31)33)15-19(28)16-8-3-2-4-9-16/h2-13,19H,14-15,28H2,1H3
InChIKeyJXPKJFXJNWCPQA-UHFFFAOYSA-N
MW480.93 g/mol
LogP3.49
Rot. Bonds7

About 2-(2-amino-2-phenylethyl)-4-(2-chloro-3-methoxyphenyl)-6-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-dione

2-(2-amino-2-phenylethyl)-4-(2-chloro-3-methoxyphenyl)-6-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-dione (PubChem CID 22313002) has the molecular formula C25H22ClFN4O3 and a molecular weight of 480.93 g/mol. Its IUPAC name is 2-(2-amino-2-phenylethyl)-4-(2-chloro-3-methoxyphenyl)-6-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(2-amino-2-phenylethyl)-4-(2-chloro-3-methoxyphenyl)-6-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-dione
PubChem CID22313002
Molecular FormulaC25H22ClFN4O3
Molecular Weight480.93 g/mol
Exact Mass480.14
IUPAC Name2-(2-amino-2-phenylethyl)-4-(2-chloro-3-methoxyphenyl)-6-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-dione
SMILESCOc1cccc(-n2c(=O)c(Cc3ccccc3F)nn(CC(N)c3ccccc3)c2=O)c1Cl
InChIInChI=1S/C25H22ClFN4O3/c1-34-22-13-7-12-21(23(22)26)31-24(32)20(14-17-10-5-6-11-18(17)27)29-30(25(31)33)15-19(28)16-8-3-2-4-9-16/h2-13,19H,14-15,28H2,1H3
InChIKeyJXPKJFXJNWCPQA-UHFFFAOYSA-N
XLogP3.49
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-phenylethyl)-4-(2-chloro-3-methoxyphenyl)-6-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(2-amino-2-phenylethyl)-4-(2-chloro-3-methoxyphenyl)-6-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-dione (CID 22313002) is 2-(2-amino-2-phenylethyl)-4-(2-chloro-3-methoxyphenyl)-6-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(2-amino-2-phenylethyl)-4-(2-chloro-3-methoxyphenyl)-6-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(2-amino-2-phenylethyl)-4-(2-chloro-3-methoxyphenyl)-6-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-dione is COc1cccc(-n2c(=O)c(Cc3ccccc3F)nn(CC(N)c3ccccc3)c2=O)c1Cl.
What is the InChIKey of 2-(2-amino-2-phenylethyl)-4-(2-chloro-3-methoxyphenyl)-6-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-dione?
The InChIKey is JXPKJFXJNWCPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O3/c1-34-22-13-7-12-21(23(22)26)31-24(32)20(14-17-10-5-6-11-18(17)27)29-30(25(31)33)15-19(28)16-8-3-2-4-9-16/h2-13,19H,14-15,28H2,1H3.
What are the key properties of 2-(2-amino-2-phenylethyl)-4-(2-chloro-3-methoxyphenyl)-6-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-dione?
2-(2-amino-2-phenylethyl)-4-(2-chloro-3-methoxyphenyl)-6-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-dione has a molecular weight of 480.93 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-phenylethyl)-4-(2-chloro-3-methoxyphenyl)-6-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 22313002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).