1-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone

C21H20N2O4S — CID 4644206

IUPAC1-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone
SMILESCOc1ccc(-c2ccnc(SCC(=O)c3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C21H20N2O4S/c1-25-16-7-4-14(5-8-16)17-10-11-22-21(23-17)28-13-18(24)15-6-9-19(26-2)20(12-15)27-3/h4-12H,13H2,1-3H3
InChIKeyVFIBTMUVKWGMED-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.14
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone

1-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 4644206) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone
PubChem CID4644206
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone
SMILESCOc1ccc(-c2ccnc(SCC(=O)c3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C21H20N2O4S/c1-25-16-7-4-14(5-8-16)17-10-11-22-21(23-17)28-13-18(24)15-6-9-19(26-2)20(12-15)27-3/h4-12H,13H2,1-3H3
InChIKeyVFIBTMUVKWGMED-UHFFFAOYSA-N
XLogP4.14
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone (CID 4644206) is 1-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone is COc1ccc(-c2ccnc(SCC(=O)c3ccc(OC)c(OC)c3)n2)cc1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is VFIBTMUVKWGMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-25-16-7-4-14(5-8-16)17-10-11-22-21(23-17)28-13-18(24)15-6-9-19(26-2)20(12-15)27-3/h4-12H,13H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone?
1-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 396.47 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 4644206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).