4-[(2,6-dichlorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one

C21H20Cl2N2O3S — CID 135465420

IUPAC4-[(2,6-dichlorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(CSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)c(OC)c1
InChIInChI=1S/C21H20Cl2N2O3S/c1-12-18(10-15-16(22)5-4-6-17(15)23)24-21(25-20(12)26)29-11-13-7-8-14(27-2)9-19(13)28-3/h4-9H,10-11H2,1-3H3,(H,24,25,26)
InChIKeyKAXGKZPOWSRQIN-UHFFFAOYSA-N
MW451.38 g/mol
LogP5.29
Rot. Bonds7

About 4-[(2,6-dichlorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one

4-[(2,6-dichlorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135465420) has the molecular formula C21H20Cl2N2O3S and a molecular weight of 451.38 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135465420
Molecular FormulaC21H20Cl2N2O3S
Molecular Weight451.38 g/mol
Exact Mass450.06
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(CSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)c(OC)c1
InChIInChI=1S/C21H20Cl2N2O3S/c1-12-18(10-15-16(22)5-4-6-17(15)23)24-21(25-20(12)26)29-11-13-7-8-14(27-2)9-19(13)28-3/h4-9H,10-11H2,1-3H3,(H,24,25,26)
InChIKeyKAXGKZPOWSRQIN-UHFFFAOYSA-N
XLogP5.29
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.38
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one (CID 135465420) is 4-[(2,6-dichlorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one is COc1ccc(CSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)c(OC)c1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is KAXGKZPOWSRQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3S/c1-12-18(10-15-16(22)5-4-6-17(15)23)24-21(25-20(12)26)29-11-13-7-8-14(27-2)9-19(13)28-3/h4-9H,10-11H2,1-3H3,(H,24,25,26).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 451.38 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135465420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).