6-amino-2-[3,5-dichloro-4-[2-(3-chloro-5-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione

C25H15Cl3FN5O3 — CID 168966465

IUPAC6-amino-2-[3,5-dichloro-4-[2-(3-chloro-5-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
SMILESCc1cc(-c2cc(F)cc(Cl)c2)nc2ccc(Oc3c(Cl)cc(-n4nc(N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C25H15Cl3FN5O3/c1-11-4-21(12-5-13(26)7-14(29)6-12)31-20-3-2-16(10-17(11)20)37-22-18(27)8-15(9-19(22)28)34-25(36)32-24(35)23(30)33-34/h2-10H,1H3,(H2,30,33)(H,32,35,36)
InChIKeyJXNSQCJOGXHKRP-UHFFFAOYSA-N
MW558.78 g/mol
LogP5.92
Rot. Bonds4

About 6-amino-2-[3,5-dichloro-4-[2-(3-chloro-5-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione

6-amino-2-[3,5-dichloro-4-[2-(3-chloro-5-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione (PubChem CID 168966465) has the molecular formula C25H15Cl3FN5O3 and a molecular weight of 558.78 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-4-[2-(3-chloro-5-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-amino-2-[3,5-dichloro-4-[2-(3-chloro-5-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
PubChem CID168966465
Molecular FormulaC25H15Cl3FN5O3
Molecular Weight558.78 g/mol
Exact Mass557.02
IUPAC Name6-amino-2-[3,5-dichloro-4-[2-(3-chloro-5-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
SMILESCc1cc(-c2cc(F)cc(Cl)c2)nc2ccc(Oc3c(Cl)cc(-n4nc(N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C25H15Cl3FN5O3/c1-11-4-21(12-5-13(26)7-14(29)6-12)31-20-3-2-16(10-17(11)20)37-22-18(27)8-15(9-19(22)28)34-25(36)32-24(35)23(30)33-34/h2-10H,1H3,(H2,30,33)(H,32,35,36)
InChIKeyJXNSQCJOGXHKRP-UHFFFAOYSA-N
XLogP5.92
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.78
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3,5-dichloro-4-[2-(3-chloro-5-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-amino-2-[3,5-dichloro-4-[2-(3-chloro-5-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione (CID 168966465) is 6-amino-2-[3,5-dichloro-4-[2-(3-chloro-5-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-amino-2-[3,5-dichloro-4-[2-(3-chloro-5-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-amino-2-[3,5-dichloro-4-[2-(3-chloro-5-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione is Cc1cc(-c2cc(F)cc(Cl)c2)nc2ccc(Oc3c(Cl)cc(-n4nc(N)c(=O)[nH]c4=O)cc3Cl)cc12.
What is the InChIKey of 6-amino-2-[3,5-dichloro-4-[2-(3-chloro-5-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is JXNSQCJOGXHKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl3FN5O3/c1-11-4-21(12-5-13(26)7-14(29)6-12)31-20-3-2-16(10-17(11)20)37-22-18(27)8-15(9-19(22)28)34-25(36)32-24(35)23(30)33-34/h2-10H,1H3,(H2,30,33)(H,32,35,36).
What are the key properties of 6-amino-2-[3,5-dichloro-4-[2-(3-chloro-5-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
6-amino-2-[3,5-dichloro-4-[2-(3-chloro-5-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 558.78 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3,5-dichloro-4-[2-(3-chloro-5-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 168966465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).