4-[[5-phenyl-4-(2-propan-2-ylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine

C26H27N3O2S — CID 4842597

IUPAC4-[[5-phenyl-4-(2-propan-2-ylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
SMILESCC(C)c1ccccc1Oc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C26H27N3O2S/c1-18(2)20-10-6-7-11-22(20)31-25-24-21(19-8-4-3-5-9-19)17-32-26(24)28-23(27-25)16-29-12-14-30-15-13-29/h3-11,17-18H,12-16H2,1-2H3
InChIKeyHNCCMUQIMVMTKA-UHFFFAOYSA-N
MW445.59 g/mol
LogP6.11
Rot. Bonds6

About 4-[[5-phenyl-4-(2-propan-2-ylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine

4-[[5-phenyl-4-(2-propan-2-ylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine (PubChem CID 4842597) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is 4-[[5-phenyl-4-(2-propan-2-ylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-phenyl-4-(2-propan-2-ylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
PubChem CID4842597
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name4-[[5-phenyl-4-(2-propan-2-ylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
SMILESCC(C)c1ccccc1Oc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C26H27N3O2S/c1-18(2)20-10-6-7-11-22(20)31-25-24-21(19-8-4-3-5-9-19)17-32-26(24)28-23(27-25)16-29-12-14-30-15-13-29/h3-11,17-18H,12-16H2,1-2H3
InChIKeyHNCCMUQIMVMTKA-UHFFFAOYSA-N
XLogP6.11
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-phenyl-4-(2-propan-2-ylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The IUPAC name of 4-[[5-phenyl-4-(2-propan-2-ylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine (CID 4842597) is 4-[[5-phenyl-4-(2-propan-2-ylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[5-phenyl-4-(2-propan-2-ylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[5-phenyl-4-(2-propan-2-ylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine is CC(C)c1ccccc1Oc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12.
What is the InChIKey of 4-[[5-phenyl-4-(2-propan-2-ylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The InChIKey is HNCCMUQIMVMTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-18(2)20-10-6-7-11-22(20)31-25-24-21(19-8-4-3-5-9-19)17-32-26(24)28-23(27-25)16-29-12-14-30-15-13-29/h3-11,17-18H,12-16H2,1-2H3.
What are the key properties of 4-[[5-phenyl-4-(2-propan-2-ylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine?
4-[[5-phenyl-4-(2-propan-2-ylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine has a molecular weight of 445.59 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-phenyl-4-(2-propan-2-ylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine is sourced from PubChem (CID 4842597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).