1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one

C22H27N3O3S — CID 3863178

IUPAC1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one
SMILESCc1cc(OCC2CN(C(=O)C=CSc3ccccc3)CCO2)nc(C(C)C)n1
InChIInChI=1S/C22H27N3O3S/c1-16(2)22-23-17(3)13-20(24-22)28-15-18-14-25(10-11-27-18)21(26)9-12-29-19-7-5-4-6-8-19/h4-9,12-13,16,18H,10-11,14-15H2,1-3H3
InChIKeyXVVBKPJIVUVNIE-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.82
Rot. Bonds7

About 1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one

1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one (PubChem CID 3863178) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one
PubChem CID3863178
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one
SMILESCc1cc(OCC2CN(C(=O)C=CSc3ccccc3)CCO2)nc(C(C)C)n1
InChIInChI=1S/C22H27N3O3S/c1-16(2)22-23-17(3)13-20(24-22)28-15-18-14-25(10-11-27-18)21(26)9-12-29-19-7-5-4-6-8-19/h4-9,12-13,16,18H,10-11,14-15H2,1-3H3
InChIKeyXVVBKPJIVUVNIE-UHFFFAOYSA-N
XLogP3.82
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one?
The IUPAC name of 1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one (CID 3863178) is 1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one.
What is the SMILES notation for 1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one?
The canonical SMILES for 1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one is Cc1cc(OCC2CN(C(=O)C=CSc3ccccc3)CCO2)nc(C(C)C)n1.
What is the InChIKey of 1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one?
The InChIKey is XVVBKPJIVUVNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-16(2)22-23-17(3)13-20(24-22)28-15-18-14-25(10-11-27-18)21(26)9-12-29-19-7-5-4-6-8-19/h4-9,12-13,16,18H,10-11,14-15H2,1-3H3.
What are the key properties of 1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one?
1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one has a molecular weight of 413.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one is sourced from PubChem (CID 3863178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).