2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C17H12Cl2N6O5 — CID 162137288

IUPAC2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C)n1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C17H12Cl2N6O5/c1-7(2)24-6-12(15(27)22-16(24)28)30-13-9(18)3-8(4-10(13)19)25-17(29)21-14(26)11(5-20)23-25/h3-4,6-7H,1-2H3,(H,21,26,29)(H,22,27,28)
InChIKeyZJLNFVAQEJUVJL-UHFFFAOYSA-N
MW451.23 g/mol
LogP1.32
Rot. Bonds4

About 2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 162137288) has the molecular formula C17H12Cl2N6O5 and a molecular weight of 451.23 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID162137288
Molecular FormulaC17H12Cl2N6O5
Molecular Weight451.23 g/mol
Exact Mass450.02
IUPAC Name2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C)n1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C17H12Cl2N6O5/c1-7(2)24-6-12(15(27)22-16(24)28)30-13-9(18)3-8(4-10(13)19)25-17(29)21-14(26)11(5-20)23-25/h3-4,6-7H,1-2H3,(H,21,26,29)(H,22,27,28)
InChIKeyZJLNFVAQEJUVJL-UHFFFAOYSA-N
XLogP1.32
TPSA155.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.23
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

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Related Compounds

Resmetirom
CID 15981237
2-[3,5-Dichloro-4-(5-isopropyl-1-methyl-6-oxo-1,6-dihydro-pyridazin-3-yloxy)-phenyl]-3,5-dioxo-2,3,4,5-tetrahydro-[1,2,4]triazine-6-carbonitrile
CID 12001110
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylaminomethyl)-1,2,4-triazine-3,5-dione
CID 155268681
2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]acetonitrile
CID 155268716
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-[(dimethylamino)methyl]-1,2,4-triazine-3,5-dione
CID 155276742
Resmetirom dihydrate
CID 176902084
2-[3,5-dichloro-4-[[5-(2,2-difluoroethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 146894935
2-(3,5-Dichloro-2-fluoro-4-((5-isopropyl-6-oxo-1,6-dihydropyridazin-3-yl)oxy)phenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
CID 153374511
2-[3,5-Dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 156201186
2-[3,5-Dichloro-4-[[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 156214942
2-[3,5-Dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 156214958
2-[3,5-Dichloro-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 156215007

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 162137288) is 2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC(C)n1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is ZJLNFVAQEJUVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N6O5/c1-7(2)24-6-12(15(27)22-16(24)28)30-13-9(18)3-8(4-10(13)19)25-17(29)21-14(26)11(5-20)23-25/h3-4,6-7H,1-2H3,(H,21,26,29)(H,22,27,28).
What are the key properties of 2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 451.23 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 162137288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).