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

C17H12Cl2N6O4 — CID 169021755

IUPAC2-[3,5-dichloro-4-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-hydroxypyrimidin-2-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILES[2H]C([2H])([2H])C(c1nc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)ncc1O)C([2H])([2H])[2H]
InChIInChI=1S/C17H12Cl2N6O4/c1-7(2)13-12(26)6-21-16(22-13)29-14-9(18)3-8(4-10(14)19)25-17(28)23-15(27)11(5-20)24-25/h3-4,6-7,26H,1-2H3,(H,23,27,28)/i1D3,2D3
InChIKeyDOTKORZMXOFEGM-WFGJKAKNSA-N
MW441.26 g/mol
LogP2.51
Rot. Bonds6

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

2-[3,5-dichloro-4-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-hydroxypyrimidin-2-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 169021755) has the molecular formula C17H12Cl2N6O4 and a molecular weight of 441.26 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-hydroxypyrimidin-2-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-hydroxypyrimidin-2-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID169021755
Molecular FormulaC17H12Cl2N6O4
Molecular Weight441.26 g/mol
Exact Mass440.07
IUPAC Name2-[3,5-dichloro-4-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-hydroxypyrimidin-2-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILES[2H]C([2H])([2H])C(c1nc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)ncc1O)C([2H])([2H])[2H]
InChIInChI=1S/C17H12Cl2N6O4/c1-7(2)13-12(26)6-21-16(22-13)29-14-9(18)3-8(4-10(14)19)25-17(28)23-15(27)11(5-20)24-25/h3-4,6-7,26H,1-2H3,(H,23,27,28)/i1D3,2D3
InChIKeyDOTKORZMXOFEGM-WFGJKAKNSA-N
XLogP2.51
TPSA146.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.26
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[3,5-dichloro-4-[3-(deuteriomethyl)-4-hydroxyphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 164913289
2-[3,5-dichloro-4-[(5-oxo-2-propan-2-yl-1H-pyrazol-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 162212538
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 15981237
2-[3-bromo-5-chloro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 166007594
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
2-[3,5-dichloro-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 91005954
[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 (2S)-2-(chloroamino)propanoate
CID 89201393
[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 (2S)-2-amino-3-methylbutanoate
CID 25230805
2-[4-(4-aminobenzene-5-id-1-yl)oxy-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;yttrium
CID 164942915
2-[3-chloro-5-ethyl-4-(3-methylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 156644655
2-[3,5-dichloro-4-(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 166132195
2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155268696

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-hydroxypyrimidin-2-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-hydroxypyrimidin-2-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 169021755) is 2-[3,5-dichloro-4-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-hydroxypyrimidin-2-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-hydroxypyrimidin-2-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-hydroxypyrimidin-2-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is [2H]C([2H])([2H])C(c1nc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)ncc1O)C([2H])([2H])[2H].
What is the InChIKey of 2-[3,5-dichloro-4-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-hydroxypyrimidin-2-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is DOTKORZMXOFEGM-WFGJKAKNSA-N. The full InChI is InChI=1S/C17H12Cl2N6O4/c1-7(2)13-12(26)6-21-16(22-13)29-14-9(18)3-8(4-10(14)19)25-17(28)23-15(27)11(5-20)24-25/h3-4,6-7,26H,1-2H3,(H,23,27,28)/i1D3,2D3.
What are the key properties of 2-[3,5-dichloro-4-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-hydroxypyrimidin-2-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-hydroxypyrimidin-2-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 441.26 g/mol, XLogP of 2.51, 6 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-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-hydroxypyrimidin-2-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 169021755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).