4-[6-chloro-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidin-4-yl]morpholine

C20H26ClN3O2S — CID 1212769

IUPAC4-[6-chloro-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidin-4-yl]morpholine
SMILESCSc1nc(Cl)c(Cc2ccc(OCC(C)C)cc2)c(N2CCOCC2)n1
InChIInChI=1S/C20H26ClN3O2S/c1-14(2)13-26-16-6-4-15(5-7-16)12-17-18(21)22-20(27-3)23-19(17)24-8-10-25-11-9-24/h4-7,14H,8-13H2,1-3H3
InChIKeyBVDLHSJIUWGGDX-UHFFFAOYSA-N
MW407.97 g/mol
LogP4.31
Rot. Bonds7

About 4-[6-chloro-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidin-4-yl]morpholine

4-[6-chloro-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidin-4-yl]morpholine (PubChem CID 1212769) has the molecular formula C20H26ClN3O2S and a molecular weight of 407.97 g/mol. Its IUPAC name is 4-[6-chloro-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[6-chloro-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidin-4-yl]morpholine
PubChem CID1212769
Molecular FormulaC20H26ClN3O2S
Molecular Weight407.97 g/mol
Exact Mass407.14
IUPAC Name4-[6-chloro-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidin-4-yl]morpholine
SMILESCSc1nc(Cl)c(Cc2ccc(OCC(C)C)cc2)c(N2CCOCC2)n1
InChIInChI=1S/C20H26ClN3O2S/c1-14(2)13-26-16-6-4-15(5-7-16)12-17-18(21)22-20(27-3)23-19(17)24-8-10-25-11-9-24/h4-7,14H,8-13H2,1-3H3
InChIKeyBVDLHSJIUWGGDX-UHFFFAOYSA-N
XLogP4.31
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidin-4-yl]morpholine?
The IUPAC name of 4-[6-chloro-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidin-4-yl]morpholine (CID 1212769) is 4-[6-chloro-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[6-chloro-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[6-chloro-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidin-4-yl]morpholine is CSc1nc(Cl)c(Cc2ccc(OCC(C)C)cc2)c(N2CCOCC2)n1.
What is the InChIKey of 4-[6-chloro-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidin-4-yl]morpholine?
The InChIKey is BVDLHSJIUWGGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2S/c1-14(2)13-26-16-6-4-15(5-7-16)12-17-18(21)22-20(27-3)23-19(17)24-8-10-25-11-9-24/h4-7,14H,8-13H2,1-3H3.
What are the key properties of 4-[6-chloro-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidin-4-yl]morpholine?
4-[6-chloro-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidin-4-yl]morpholine has a molecular weight of 407.97 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-5-[[4-(2-methylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidin-4-yl]morpholine is sourced from PubChem (CID 1212769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).