[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyrimidine-5-carboxylate

C23H16Cl2N8O6 — CID 25230803

IUPAC[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyrimidine-5-carboxylate
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(COC(=O)c2cncnc2)c1=O
InChIInChI=1S/C23H16Cl2N8O6/c1-11(2)14-5-18(31-32(21(14)35)10-38-22(36)12-7-27-9-28-8-12)39-19-15(24)3-13(4-16(19)25)33-23(37)29-20(34)17(6-26)30-33/h3-5,7-9,11H,10H2,1-2H3,(H,29,34,37)
InChIKeyJBRTXDWNLZZEGL-UHFFFAOYSA-N
MW571.34 g/mol
LogP2.18
Rot. Bonds7

About [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyrimidine-5-carboxylate

[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyrimidine-5-carboxylate (PubChem CID 25230803) has the molecular formula C23H16Cl2N8O6 and a molecular weight of 571.34 g/mol. Its IUPAC name is [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyrimidine-5-carboxylate
PubChem CID25230803
Molecular FormulaC23H16Cl2N8O6
Molecular Weight571.34 g/mol
Exact Mass570.06
IUPAC Name[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyrimidine-5-carboxylate
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(COC(=O)c2cncnc2)c1=O
InChIInChI=1S/C23H16Cl2N8O6/c1-11(2)14-5-18(31-32(21(14)35)10-38-22(36)12-7-27-9-28-8-12)39-19-15(24)3-13(4-16(19)25)33-23(37)29-20(34)17(6-26)30-33/h3-5,7-9,11H,10H2,1-2H3,(H,29,34,37)
InChIKeyJBRTXDWNLZZEGL-UHFFFAOYSA-N
XLogP2.18
TPSA187.74 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyrimidine-5-carboxylate?
The IUPAC name of [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyrimidine-5-carboxylate (CID 25230803) is [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyrimidine-5-carboxylate.
What is the SMILES notation for [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyrimidine-5-carboxylate?
The canonical SMILES for [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyrimidine-5-carboxylate is CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)nn(COC(=O)c2cncnc2)c1=O.
What is the InChIKey of [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyrimidine-5-carboxylate?
The InChIKey is JBRTXDWNLZZEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N8O6/c1-11(2)14-5-18(31-32(21(14)35)10-38-22(36)12-7-27-9-28-8-12)39-19-15(24)3-13(4-16(19)25)33-23(37)29-20(34)17(6-26)30-33/h3-5,7-9,11H,10H2,1-2H3,(H,29,34,37).
What are the key properties of [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyrimidine-5-carboxylate?
[3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyrimidine-5-carboxylate has a molecular weight of 571.34 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-6-oxo-5-propan-2-ylpyridazin-1-yl]methyl pyrimidine-5-carboxylate is sourced from PubChem (CID 25230803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).