fluoro 2-[[4-[2-[hexyl-(5-morpholin-4-yl-1,4-dihydropyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

C23H36FN5O3S2 — CID 143224622

IUPACfluoro 2-[[4-[2-[hexyl-(5-morpholin-4-yl-1,4-dihydropyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCCCCCCN(CCc1csc(SC(C)(C)C(=O)OF)n1)C1=NCC(N2CCOCC2)=CN1
InChIInChI=1S/C23H36FN5O3S2/c1-4-5-6-7-9-29(21-25-15-19(16-26-21)28-11-13-31-14-12-28)10-8-18-17-33-22(27-18)34-23(2,3)20(30)32-24/h15,17H,4-14,16H2,1-3H3,(H,25,26)
InChIKeyDNGVNVAEHYGDAP-UHFFFAOYSA-N
MW513.71 g/mol
LogP4.00
Rot. Bonds12

About fluoro 2-[[4-[2-[hexyl-(5-morpholin-4-yl-1,4-dihydropyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

fluoro 2-[[4-[2-[hexyl-(5-morpholin-4-yl-1,4-dihydropyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (PubChem CID 143224622) has the molecular formula C23H36FN5O3S2 and a molecular weight of 513.71 g/mol. Its IUPAC name is fluoro 2-[[4-[2-[hexyl-(5-morpholin-4-yl-1,4-dihydropyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namefluoro 2-[[4-[2-[hexyl-(5-morpholin-4-yl-1,4-dihydropyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
PubChem CID143224622
Molecular FormulaC23H36FN5O3S2
Molecular Weight513.71 g/mol
Exact Mass513.22
IUPAC Namefluoro 2-[[4-[2-[hexyl-(5-morpholin-4-yl-1,4-dihydropyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCCCCCCN(CCc1csc(SC(C)(C)C(=O)OF)n1)C1=NCC(N2CCOCC2)=CN1
InChIInChI=1S/C23H36FN5O3S2/c1-4-5-6-7-9-29(21-25-15-19(16-26-21)28-11-13-31-14-12-28)10-8-18-17-33-22(27-18)34-23(2,3)20(30)32-24/h15,17H,4-14,16H2,1-3H3,(H,25,26)
InChIKeyDNGVNVAEHYGDAP-UHFFFAOYSA-N
XLogP4.00
TPSA79.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.71
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze fluoro 2-[[4-[2-[hexyl-(5-morpholin-4-yl-1,4-dihydropyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of fluoro 2-[[4-[2-[hexyl-(5-morpholin-4-yl-1,4-dihydropyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of fluoro 2-[[4-[2-[hexyl-(5-morpholin-4-yl-1,4-dihydropyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (CID 143224622) is fluoro 2-[[4-[2-[hexyl-(5-morpholin-4-yl-1,4-dihydropyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for fluoro 2-[[4-[2-[hexyl-(5-morpholin-4-yl-1,4-dihydropyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for fluoro 2-[[4-[2-[hexyl-(5-morpholin-4-yl-1,4-dihydropyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is CCCCCCN(CCc1csc(SC(C)(C)C(=O)OF)n1)C1=NCC(N2CCOCC2)=CN1.
What is the InChIKey of fluoro 2-[[4-[2-[hexyl-(5-morpholin-4-yl-1,4-dihydropyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is DNGVNVAEHYGDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FN5O3S2/c1-4-5-6-7-9-29(21-25-15-19(16-26-21)28-11-13-31-14-12-28)10-8-18-17-33-22(27-18)34-23(2,3)20(30)32-24/h15,17H,4-14,16H2,1-3H3,(H,25,26).
What are the key properties of fluoro 2-[[4-[2-[hexyl-(5-morpholin-4-yl-1,4-dihydropyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
fluoro 2-[[4-[2-[hexyl-(5-morpholin-4-yl-1,4-dihydropyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 513.71 g/mol, XLogP of 4.00, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-[[4-[2-[hexyl-(5-morpholin-4-yl-1,4-dihydropyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 143224622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).