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

C24H15Cl2FN6O3 — CID 168966446

IUPAC6-amino-2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
SMILESCc1cc(-c2ccnc(F)c2)nc2ccc(Oc3c(Cl)cc(-n4nc(N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C24H15Cl2FN6O3/c1-11-6-19(12-4-5-29-20(27)7-12)30-18-3-2-14(10-15(11)18)36-21-16(25)8-13(9-17(21)26)33-24(35)31-23(34)22(28)32-33/h2-10H,1H3,(H2,28,32)(H,31,34,35)
InChIKeyBKWUJFYLBDQNMG-UHFFFAOYSA-N
MW525.33 g/mol
LogP4.66
Rot. Bonds4

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

6-amino-2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione (PubChem CID 168966446) has the molecular formula C24H15Cl2FN6O3 and a molecular weight of 525.33 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-amino-2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
PubChem CID168966446
Molecular FormulaC24H15Cl2FN6O3
Molecular Weight525.33 g/mol
Exact Mass524.06
IUPAC Name6-amino-2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
SMILESCc1cc(-c2ccnc(F)c2)nc2ccc(Oc3c(Cl)cc(-n4nc(N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C24H15Cl2FN6O3/c1-11-6-19(12-4-5-29-20(27)7-12)30-18-3-2-14(10-15(11)18)36-21-16(25)8-13(9-17(21)26)33-24(35)31-23(34)22(28)32-33/h2-10H,1H3,(H2,28,32)(H,31,34,35)
InChIKeyBKWUJFYLBDQNMG-UHFFFAOYSA-N
XLogP4.66
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.33
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-amino-2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione (CID 168966446) is 6-amino-2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-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-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-amino-2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione is Cc1cc(-c2ccnc(F)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-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is BKWUJFYLBDQNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2FN6O3/c1-11-6-19(12-4-5-29-20(27)7-12)30-18-3-2-14(10-15(11)18)36-21-16(25)8-13(9-17(21)26)33-24(35)31-23(34)22(28)32-33/h2-10H,1H3,(H2,28,32)(H,31,34,35).
What are the key properties of 6-amino-2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
6-amino-2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 525.33 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 168966446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).