3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-methylsulfanylpyrimidin-4-one

C21H20N6O2S — CID 90416241

IUPAC3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-methylsulfanylpyrimidin-4-one
SMILESCSc1ncc(-c2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(C)n2)c(=O)n1C
InChIInChI=1S/C21H20N6O2S/c1-13-19(29-15-7-8-22-18(9-15)14-10-24-26(2)12-14)6-5-17(25-13)16-11-23-21(30-4)27(3)20(16)28/h5-12H,1-4H3
InChIKeyVQVPHQKHMIKHKN-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.46
Rot. Bonds5

About 3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-methylsulfanylpyrimidin-4-one

3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-methylsulfanylpyrimidin-4-one (PubChem CID 90416241) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-methylsulfanylpyrimidin-4-one
PubChem CID90416241
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-methylsulfanylpyrimidin-4-one
SMILESCSc1ncc(-c2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(C)n2)c(=O)n1C
InChIInChI=1S/C21H20N6O2S/c1-13-19(29-15-7-8-22-18(9-15)14-10-24-26(2)12-14)6-5-17(25-13)16-11-23-21(30-4)27(3)20(16)28/h5-12H,1-4H3
InChIKeyVQVPHQKHMIKHKN-UHFFFAOYSA-N
XLogP3.46
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-methylsulfanylpyrimidin-4-one (CID 90416241) is 3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-methylsulfanylpyrimidin-4-one is CSc1ncc(-c2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(C)n2)c(=O)n1C.
What is the InChIKey of 3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-methylsulfanylpyrimidin-4-one?
The InChIKey is VQVPHQKHMIKHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-13-19(29-15-7-8-22-18(9-15)14-10-24-26(2)12-14)6-5-17(25-13)16-11-23-21(30-4)27(3)20(16)28/h5-12H,1-4H3.
What are the key properties of 3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-methylsulfanylpyrimidin-4-one?
3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-methylsulfanylpyrimidin-4-one has a molecular weight of 420.50 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 90416241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).