2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione

C23H24BrN5O5 — CID 22339617

IUPAC2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
SMILESCc1cc(-n2nc(C(=O)N3CCN(C)CC3)c(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(Br)c1
InChIInChI=1S/C23H24BrN5O5/c1-13-10-15(11-14(2)20(13)34-16-4-5-18(30)17(24)12-16)29-23(33)25-21(31)19(26-29)22(32)28-8-6-27(3)7-9-28/h4-5,10-12,30H,6-9H2,1-3H3,(H,25,31,33)
InChIKeyCTPNGEIRLBVGAC-UHFFFAOYSA-N
MW530.38 g/mol
LogP2.19
Rot. Bonds4

About 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione

2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione (PubChem CID 22339617) has the molecular formula C23H24BrN5O5 and a molecular weight of 530.38 g/mol. Its IUPAC name is 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
PubChem CID22339617
Molecular FormulaC23H24BrN5O5
Molecular Weight530.38 g/mol
Exact Mass529.10
IUPAC Name2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
SMILESCc1cc(-n2nc(C(=O)N3CCN(C)CC3)c(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(Br)c1
InChIInChI=1S/C23H24BrN5O5/c1-13-10-15(11-14(2)20(13)34-16-4-5-18(30)17(24)12-16)29-23(33)25-21(31)19(26-29)22(32)28-8-6-27(3)7-9-28/h4-5,10-12,30H,6-9H2,1-3H3,(H,25,31,33)
InChIKeyCTPNGEIRLBVGAC-UHFFFAOYSA-N
XLogP2.19
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione (CID 22339617) is 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione is Cc1cc(-n2nc(C(=O)N3CCN(C)CC3)c(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(Br)c1.
What is the InChIKey of 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione?
The InChIKey is CTPNGEIRLBVGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5O5/c1-13-10-15(11-14(2)20(13)34-16-4-5-18(30)17(24)12-16)29-23(33)25-21(31)19(26-29)22(32)28-8-6-27(3)7-9-28/h4-5,10-12,30H,6-9H2,1-3H3,(H,25,31,33).
What are the key properties of 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione?
2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione has a molecular weight of 530.38 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylphenyl]-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 22339617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).