2-[3-bromo-5-methyl-4-(4-methyl-2-phenylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C27H18BrN5O3 — CID 175907127

IUPAC2-[3-bromo-5-methyl-4-(4-methyl-2-phenylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(Br)c1Oc1ccc2nc(-c3ccccc3)cc(C)c2c1
InChIInChI=1S/C27H18BrN5O3/c1-15-11-23(17-6-4-3-5-7-17)30-22-9-8-19(13-20(15)22)36-25-16(2)10-18(12-21(25)28)33-27(35)31-26(34)24(14-29)32-33/h3-13H,1-2H3,(H,31,34,35)
InChIKeyFFBFEVVRCKZLDG-UHFFFAOYSA-N
MW540.38 g/mol
LogP5.18
Rot. Bonds4

About 2-[3-bromo-5-methyl-4-(4-methyl-2-phenylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3-bromo-5-methyl-4-(4-methyl-2-phenylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 175907127) has the molecular formula C27H18BrN5O3 and a molecular weight of 540.38 g/mol. Its IUPAC name is 2-[3-bromo-5-methyl-4-(4-methyl-2-phenylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3-bromo-5-methyl-4-(4-methyl-2-phenylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID175907127
Molecular FormulaC27H18BrN5O3
Molecular Weight540.38 g/mol
Exact Mass539.06
IUPAC Name2-[3-bromo-5-methyl-4-(4-methyl-2-phenylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(Br)c1Oc1ccc2nc(-c3ccccc3)cc(C)c2c1
InChIInChI=1S/C27H18BrN5O3/c1-15-11-23(17-6-4-3-5-7-17)30-22-9-8-19(13-20(15)22)36-25-16(2)10-18(12-21(25)28)33-27(35)31-26(34)24(14-29)32-33/h3-13H,1-2H3,(H,31,34,35)
InChIKeyFFBFEVVRCKZLDG-UHFFFAOYSA-N
XLogP5.18
TPSA113.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.38
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-methyl-4-(4-methyl-2-phenylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3-bromo-5-methyl-4-(4-methyl-2-phenylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 175907127) is 2-[3-bromo-5-methyl-4-(4-methyl-2-phenylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3-bromo-5-methyl-4-(4-methyl-2-phenylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3-bromo-5-methyl-4-(4-methyl-2-phenylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is Cc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(Br)c1Oc1ccc2nc(-c3ccccc3)cc(C)c2c1.
What is the InChIKey of 2-[3-bromo-5-methyl-4-(4-methyl-2-phenylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is FFBFEVVRCKZLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrN5O3/c1-15-11-23(17-6-4-3-5-7-17)30-22-9-8-19(13-20(15)22)36-25-16(2)10-18(12-21(25)28)33-27(35)31-26(34)24(14-29)32-33/h3-13H,1-2H3,(H,31,34,35).
What are the key properties of 2-[3-bromo-5-methyl-4-(4-methyl-2-phenylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3-bromo-5-methyl-4-(4-methyl-2-phenylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 540.38 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-methyl-4-(4-methyl-2-phenylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 175907127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).