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

C25H14Cl4FN5O3 — CID 168966471

IUPAC6-amino-2-[3,5-dichloro-4-[2-(3,5-dichloro-4-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
SMILESCc1cc(-c2cc(Cl)c(F)c(Cl)c2)nc2ccc(Oc3c(Cl)cc(-n4nc(N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C25H14Cl4FN5O3/c1-10-4-20(11-5-15(26)21(30)16(27)6-11)32-19-3-2-13(9-14(10)19)38-22-17(28)7-12(8-18(22)29)35-25(37)33-24(36)23(31)34-35/h2-9H,1H3,(H2,31,34)(H,33,36,37)
InChIKeyCCTCCAGOYUIFNN-UHFFFAOYSA-N
MW593.23 g/mol
LogP6.57
Rot. Bonds4

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

6-amino-2-[3,5-dichloro-4-[2-(3,5-dichloro-4-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione (PubChem CID 168966471) has the molecular formula C25H14Cl4FN5O3 and a molecular weight of 593.23 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-4-[2-(3,5-dichloro-4-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-amino-2-[3,5-dichloro-4-[2-(3,5-dichloro-4-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
PubChem CID168966471
Molecular FormulaC25H14Cl4FN5O3
Molecular Weight593.23 g/mol
Exact Mass590.98
IUPAC Name6-amino-2-[3,5-dichloro-4-[2-(3,5-dichloro-4-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
SMILESCc1cc(-c2cc(Cl)c(F)c(Cl)c2)nc2ccc(Oc3c(Cl)cc(-n4nc(N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C25H14Cl4FN5O3/c1-10-4-20(11-5-15(26)21(30)16(27)6-11)32-19-3-2-13(9-14(10)19)38-22-17(28)7-12(8-18(22)29)35-25(37)33-24(36)23(31)34-35/h2-9H,1H3,(H2,31,34)(H,33,36,37)
InChIKeyCCTCCAGOYUIFNN-UHFFFAOYSA-N
XLogP6.57
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.23
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3,5-dichloro-4-[2-(3,5-dichloro-4-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-(3,5-dichloro-4-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione (CID 168966471) is 6-amino-2-[3,5-dichloro-4-[2-(3,5-dichloro-4-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-(3,5-dichloro-4-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-(3,5-dichloro-4-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione is Cc1cc(-c2cc(Cl)c(F)c(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-(3,5-dichloro-4-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is CCTCCAGOYUIFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl4FN5O3/c1-10-4-20(11-5-15(26)21(30)16(27)6-11)32-19-3-2-13(9-14(10)19)38-22-17(28)7-12(8-18(22)29)35-25(37)33-24(36)23(31)34-35/h2-9H,1H3,(H2,31,34)(H,33,36,37).
What are the key properties of 6-amino-2-[3,5-dichloro-4-[2-(3,5-dichloro-4-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
6-amino-2-[3,5-dichloro-4-[2-(3,5-dichloro-4-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 593.23 g/mol, XLogP of 6.57, 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-(3,5-dichloro-4-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 168966471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).