2-[4-(4-benzoyl-5-hydroxypyrimidin-2-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile

C22H12Cl2N6O4 — CID 170100355

IUPAC2-[4-(4-benzoyl-5-hydroxypyrimidin-2-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3ncc(O)c(C(=O)c4ccccc4)n3)c(Cl)c2)N=C1C#N
InChIInChI=1S/C22H12Cl2N6O4/c1-11-16(9-25)29-30(22(33)27-11)13-7-14(23)20(15(24)8-13)34-21-26-10-17(31)18(28-21)19(32)12-5-3-2-4-6-12/h2-8,10,31H,1H2,(H,27,33)
InChIKeyDBOMXPHWBIYKNZ-UHFFFAOYSA-N
MW495.28 g/mol
LogP4.44
Rot. Bonds5

About 2-[4-(4-benzoyl-5-hydroxypyrimidin-2-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile

2-[4-(4-benzoyl-5-hydroxypyrimidin-2-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (PubChem CID 170100355) has the molecular formula C22H12Cl2N6O4 and a molecular weight of 495.28 g/mol. Its IUPAC name is 2-[4-(4-benzoyl-5-hydroxypyrimidin-2-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-benzoyl-5-hydroxypyrimidin-2-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
PubChem CID170100355
Molecular FormulaC22H12Cl2N6O4
Molecular Weight495.28 g/mol
Exact Mass494.03
IUPAC Name2-[4-(4-benzoyl-5-hydroxypyrimidin-2-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3ncc(O)c(C(=O)c4ccccc4)n3)c(Cl)c2)N=C1C#N
InChIInChI=1S/C22H12Cl2N6O4/c1-11-16(9-25)29-30(22(33)27-11)13-7-14(23)20(15(24)8-13)34-21-26-10-17(31)18(28-21)19(32)12-5-3-2-4-6-12/h2-8,10,31H,1H2,(H,27,33)
InChIKeyDBOMXPHWBIYKNZ-UHFFFAOYSA-N
XLogP4.44
TPSA140.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.28
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzoyl-5-hydroxypyrimidin-2-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[4-(4-benzoyl-5-hydroxypyrimidin-2-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (CID 170100355) is 2-[4-(4-benzoyl-5-hydroxypyrimidin-2-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[4-(4-benzoyl-5-hydroxypyrimidin-2-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[4-(4-benzoyl-5-hydroxypyrimidin-2-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is C=C1NC(=O)N(c2cc(Cl)c(Oc3ncc(O)c(C(=O)c4ccccc4)n3)c(Cl)c2)N=C1C#N.
What is the InChIKey of 2-[4-(4-benzoyl-5-hydroxypyrimidin-2-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is DBOMXPHWBIYKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2N6O4/c1-11-16(9-25)29-30(22(33)27-11)13-7-14(23)20(15(24)8-13)34-21-26-10-17(31)18(28-21)19(32)12-5-3-2-4-6-12/h2-8,10,31H,1H2,(H,27,33).
What are the key properties of 2-[4-(4-benzoyl-5-hydroxypyrimidin-2-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
2-[4-(4-benzoyl-5-hydroxypyrimidin-2-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 495.28 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzoyl-5-hydroxypyrimidin-2-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 170100355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).