1-(4-fluorophenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone

C22H21FN4O2S — CID 155520650

IUPAC1-(4-fluorophenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nccc(Nc2ccc(N3CCOCC3)cc2)n1)c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O2S/c23-17-3-1-16(2-4-17)20(28)15-30-22-24-10-9-21(26-22)25-18-5-7-19(8-6-18)27-11-13-29-14-12-27/h1-10H,11-15H2,(H,24,25,26)
InChIKeyPSZMYZPRCFMLOG-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.17
Rot. Bonds7

About 1-(4-fluorophenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone

1-(4-fluorophenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone (PubChem CID 155520650) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone
PubChem CID155520650
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name1-(4-fluorophenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nccc(Nc2ccc(N3CCOCC3)cc2)n1)c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O2S/c23-17-3-1-16(2-4-17)20(28)15-30-22-24-10-9-21(26-22)25-18-5-7-19(8-6-18)27-11-13-29-14-12-27/h1-10H,11-15H2,(H,24,25,26)
InChIKeyPSZMYZPRCFMLOG-UHFFFAOYSA-N
XLogP4.17
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone (CID 155520650) is 1-(4-fluorophenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone is O=C(CSc1nccc(Nc2ccc(N3CCOCC3)cc2)n1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is PSZMYZPRCFMLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c23-17-3-1-16(2-4-17)20(28)15-30-22-24-10-9-21(26-22)25-18-5-7-19(8-6-18)27-11-13-29-14-12-27/h1-10H,11-15H2,(H,24,25,26).
What are the key properties of 1-(4-fluorophenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone?
1-(4-fluorophenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 424.50 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 155520650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).