4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidine

C22H21FN2O2S — CID 155548696

IUPAC4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidine
SMILESFc1cccc(-c2nc(-c3cccs3)cc(C3COC4(CCCCC4)O3)n2)c1
InChIInChI=1S/C22H21FN2O2S/c23-16-7-4-6-15(12-16)21-24-17(13-18(25-21)20-8-5-11-28-20)19-14-26-22(27-19)9-2-1-3-10-22/h4-8,11-13,19H,1-3,9-10,14H2
InChIKeyIWHLSYRGPAQRRU-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.76
Rot. Bonds3

About 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidine

4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidine (PubChem CID 155548696) has the molecular formula C22H21FN2O2S and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidine.

Molecular Properties

Compound Name4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidine
PubChem CID155548696
Molecular FormulaC22H21FN2O2S
Molecular Weight396.49 g/mol
Exact Mass396.13
IUPAC Name4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidine
SMILESFc1cccc(-c2nc(-c3cccs3)cc(C3COC4(CCCCC4)O3)n2)c1
InChIInChI=1S/C22H21FN2O2S/c23-16-7-4-6-15(12-16)21-24-17(13-18(25-21)20-8-5-11-28-20)19-14-26-22(27-19)9-2-1-3-10-22/h4-8,11-13,19H,1-3,9-10,14H2
InChIKeyIWHLSYRGPAQRRU-UHFFFAOYSA-N
XLogP5.76
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidine?
The IUPAC name of 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidine (CID 155548696) is 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidine.
What is the SMILES notation for 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidine?
The canonical SMILES for 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidine is Fc1cccc(-c2nc(-c3cccs3)cc(C3COC4(CCCCC4)O3)n2)c1.
What is the InChIKey of 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidine?
The InChIKey is IWHLSYRGPAQRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2S/c23-16-7-4-6-15(12-16)21-24-17(13-18(25-21)20-8-5-11-28-20)19-14-26-22(27-19)9-2-1-3-10-22/h4-8,11-13,19H,1-3,9-10,14H2.
What are the key properties of 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidine?
4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidine has a molecular weight of 396.49 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-(3-fluorophenyl)-6-thiophen-2-ylpyrimidine is sourced from PubChem (CID 155548696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).