methyl 2-[[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate

C20H32N4O5S — CID 4577778

IUPACmethyl 2-[[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)N1CCOC(COc2cc(C)nc(C(C)C)n2)C1
InChIInChI=1S/C20H32N4O5S/c1-13(2)18-21-14(3)10-17(23-18)29-12-15-11-24(7-8-28-15)20(26)22-16(6-9-30-5)19(25)27-4/h10,13,15-16H,6-9,11-12H2,1-5H3,(H,22,26)
InChIKeyIKJSFTZSYRPIIG-UHFFFAOYSA-N
MW440.57 g/mol
LogP1.99
Rot. Bonds9

About methyl 2-[[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 4577778) has the molecular formula C20H32N4O5S and a molecular weight of 440.57 g/mol. Its IUPAC name is methyl 2-[[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID4577778
Molecular FormulaC20H32N4O5S
Molecular Weight440.57 g/mol
Exact Mass440.21
IUPAC Namemethyl 2-[[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)N1CCOC(COc2cc(C)nc(C(C)C)n2)C1
InChIInChI=1S/C20H32N4O5S/c1-13(2)18-21-14(3)10-17(23-18)29-12-15-11-24(7-8-28-15)20(26)22-16(6-9-30-5)19(25)27-4/h10,13,15-16H,6-9,11-12H2,1-5H3,(H,22,26)
InChIKeyIKJSFTZSYRPIIG-UHFFFAOYSA-N
XLogP1.99
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate (CID 4577778) is methyl 2-[[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)N1CCOC(COc2cc(C)nc(C(C)C)n2)C1.
What is the InChIKey of methyl 2-[[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is IKJSFTZSYRPIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O5S/c1-13(2)18-21-14(3)10-17(23-18)29-12-15-11-24(7-8-28-15)20(26)22-16(6-9-30-5)19(25)27-4/h10,13,15-16H,6-9,11-12H2,1-5H3,(H,22,26).
What are the key properties of methyl 2-[[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 440.57 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 4577778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).