1-(4-chlorophenyl)-2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone

C17H18ClN3O2S — CID 2141445

IUPAC1-(4-chlorophenyl)-2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(N2CCOCC2)nc(SCC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H18ClN3O2S/c1-12-10-16(21-6-8-23-9-7-21)20-17(19-12)24-11-15(22)13-2-4-14(18)5-3-13/h2-5,10H,6-9,11H2,1H3
InChIKeyXFHAZCOVFGGWCJ-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.25
Rot. Bonds5

About 1-(4-chlorophenyl)-2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone

1-(4-chlorophenyl)-2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone (PubChem CID 2141445) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone
PubChem CID2141445
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name1-(4-chlorophenyl)-2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(N2CCOCC2)nc(SCC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H18ClN3O2S/c1-12-10-16(21-6-8-23-9-7-21)20-17(19-12)24-11-15(22)13-2-4-14(18)5-3-13/h2-5,10H,6-9,11H2,1H3
InChIKeyXFHAZCOVFGGWCJ-UHFFFAOYSA-N
XLogP3.25
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone (CID 2141445) is 1-(4-chlorophenyl)-2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone is Cc1cc(N2CCOCC2)nc(SCC(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is XFHAZCOVFGGWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-12-10-16(21-6-8-23-9-7-21)20-17(19-12)24-11-15(22)13-2-4-14(18)5-3-13/h2-5,10H,6-9,11H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone?
1-(4-chlorophenyl)-2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 363.87 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 2141445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).