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

C25H18Cl2N6O3 — CID 168966414

IUPAC6-amino-2-[3,5-dichloro-4-[4-methyl-2-(6-methyl-3-pyridinyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
SMILESCc1ccc(-c2cc(C)c3cc(Oc4c(Cl)cc(-n5nc(N)c(=O)[nH]c5=O)cc4Cl)ccc3n2)cn1
InChIInChI=1S/C25H18Cl2N6O3/c1-12-7-21(14-4-3-13(2)29-11-14)30-20-6-5-16(10-17(12)20)36-22-18(26)8-15(9-19(22)27)33-25(35)31-24(34)23(28)32-33/h3-11H,1-2H3,(H2,28,32)(H,31,34,35)
InChIKeyGINFDZCKWUBZNC-UHFFFAOYSA-N
MW521.36 g/mol
LogP4.83
Rot. Bonds4

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

6-amino-2-[3,5-dichloro-4-[4-methyl-2-(6-methyl-3-pyridinyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione (PubChem CID 168966414) has the molecular formula C25H18Cl2N6O3 and a molecular weight of 521.36 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-4-[4-methyl-2-(6-methyl-3-pyridinyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-amino-2-[3,5-dichloro-4-[4-methyl-2-(6-methyl-3-pyridinyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
PubChem CID168966414
Molecular FormulaC25H18Cl2N6O3
Molecular Weight521.36 g/mol
Exact Mass520.08
IUPAC Name6-amino-2-[3,5-dichloro-4-[4-methyl-2-(6-methyl-3-pyridinyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
SMILESCc1ccc(-c2cc(C)c3cc(Oc4c(Cl)cc(-n5nc(N)c(=O)[nH]c5=O)cc4Cl)ccc3n2)cn1
InChIInChI=1S/C25H18Cl2N6O3/c1-12-7-21(14-4-3-13(2)29-11-14)30-20-6-5-16(10-17(12)20)36-22-18(26)8-15(9-19(22)27)33-25(35)31-24(34)23(28)32-33/h3-11H,1-2H3,(H2,28,32)(H,31,34,35)
InChIKeyGINFDZCKWUBZNC-UHFFFAOYSA-N
XLogP4.83
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.36
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3,5-dichloro-4-[4-methyl-2-(6-methyl-3-pyridinyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-amino-2-[3,5-dichloro-4-[4-methyl-2-(6-methyl-3-pyridinyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione (CID 168966414) is 6-amino-2-[3,5-dichloro-4-[4-methyl-2-(6-methyl-3-pyridinyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-amino-2-[3,5-dichloro-4-[4-methyl-2-(6-methyl-3-pyridinyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-amino-2-[3,5-dichloro-4-[4-methyl-2-(6-methyl-3-pyridinyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione is Cc1ccc(-c2cc(C)c3cc(Oc4c(Cl)cc(-n5nc(N)c(=O)[nH]c5=O)cc4Cl)ccc3n2)cn1.
What is the InChIKey of 6-amino-2-[3,5-dichloro-4-[4-methyl-2-(6-methyl-3-pyridinyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is GINFDZCKWUBZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N6O3/c1-12-7-21(14-4-3-13(2)29-11-14)30-20-6-5-16(10-17(12)20)36-22-18(26)8-15(9-19(22)27)33-25(35)31-24(34)23(28)32-33/h3-11H,1-2H3,(H2,28,32)(H,31,34,35).
What are the key properties of 6-amino-2-[3,5-dichloro-4-[4-methyl-2-(6-methyl-3-pyridinyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
6-amino-2-[3,5-dichloro-4-[4-methyl-2-(6-methyl-3-pyridinyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 521.36 g/mol, XLogP of 4.83, 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-[4-methyl-2-(6-methyl-3-pyridinyl)quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 168966414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).