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2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one

C17H20Cl2N2O2S — CID 155526123

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(C(OC)c2c(Cl)cccc2Cl)c(C)c(=O)[nH]1
InChIInChI=1S/C17H20Cl2N2O2S/c1-5-9(2)24-17-20-14(10(3)16(22)21-17)15(23-4)13-11(18)7-6-8-12(13)19/h6-9,15H,5H2,1-4H3,(H,20,21,22)
InChIKeyNINHOTKEEDKBTH-UHFFFAOYSA-N
MW387.33 g/mol
LogP5.01
Rot. Bonds6

About 2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one

2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 155526123) has the molecular formula C17H20Cl2N2O2S and a molecular weight of 387.33 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID155526123
Molecular FormulaC17H20Cl2N2O2S
Molecular Weight387.33 g/mol
Exact Mass386.06
IUPAC Name2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(C(OC)c2c(Cl)cccc2Cl)c(C)c(=O)[nH]1
InChIInChI=1S/C17H20Cl2N2O2S/c1-5-9(2)24-17-20-14(10(3)16(22)21-17)15(23-4)13-11(18)7-6-8-12(13)19/h6-9,15H,5H2,1-4H3,(H,20,21,22)
InChIKeyNINHOTKEEDKBTH-UHFFFAOYSA-N
XLogP5.01
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.33
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one (CID 155526123) is 2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one is CCC(C)Sc1nc(C(OC)c2c(Cl)cccc2Cl)c(C)c(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is NINHOTKEEDKBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O2S/c1-5-9(2)24-17-20-14(10(3)16(22)21-17)15(23-4)13-11(18)7-6-8-12(13)19/h6-9,15H,5H2,1-4H3,(H,20,21,22).
What are the key properties of 2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 387.33 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)-methoxymethyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 155526123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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