butyl 4-[5-fluoro-2-(quinolin-6-ylamino)pyrimidin-4-yl]benzoate

C24H21FN4O2 — CID 70035555

IUPACbutyl 4-[5-fluoro-2-(quinolin-6-ylamino)pyrimidin-4-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-c2nc(Nc3ccc4ncccc4c3)ncc2F)cc1
InChIInChI=1S/C24H21FN4O2/c1-2-3-13-31-23(30)17-8-6-16(7-9-17)22-20(25)15-27-24(29-22)28-19-10-11-21-18(14-19)5-4-12-26-21/h4-12,14-15H,2-3,13H2,1H3,(H,27,28,29)
InChIKeyVTCAIWYVMFPJPE-UHFFFAOYSA-N
MW416.46 g/mol
LogP5.53
Rot. Bonds7

About butyl 4-[5-fluoro-2-(quinolin-6-ylamino)pyrimidin-4-yl]benzoate

butyl 4-[5-fluoro-2-(quinolin-6-ylamino)pyrimidin-4-yl]benzoate (PubChem CID 70035555) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is butyl 4-[5-fluoro-2-(quinolin-6-ylamino)pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[5-fluoro-2-(quinolin-6-ylamino)pyrimidin-4-yl]benzoate
PubChem CID70035555
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Namebutyl 4-[5-fluoro-2-(quinolin-6-ylamino)pyrimidin-4-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-c2nc(Nc3ccc4ncccc4c3)ncc2F)cc1
InChIInChI=1S/C24H21FN4O2/c1-2-3-13-31-23(30)17-8-6-16(7-9-17)22-20(25)15-27-24(29-22)28-19-10-11-21-18(14-19)5-4-12-26-21/h4-12,14-15H,2-3,13H2,1H3,(H,27,28,29)
InChIKeyVTCAIWYVMFPJPE-UHFFFAOYSA-N
XLogP5.53
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-fluoro-2-(quinolin-6-ylamino)pyrimidin-4-yl]benzoate?
The IUPAC name of butyl 4-[5-fluoro-2-(quinolin-6-ylamino)pyrimidin-4-yl]benzoate (CID 70035555) is butyl 4-[5-fluoro-2-(quinolin-6-ylamino)pyrimidin-4-yl]benzoate.
What is the SMILES notation for butyl 4-[5-fluoro-2-(quinolin-6-ylamino)pyrimidin-4-yl]benzoate?
The canonical SMILES for butyl 4-[5-fluoro-2-(quinolin-6-ylamino)pyrimidin-4-yl]benzoate is CCCCOC(=O)c1ccc(-c2nc(Nc3ccc4ncccc4c3)ncc2F)cc1.
What is the InChIKey of butyl 4-[5-fluoro-2-(quinolin-6-ylamino)pyrimidin-4-yl]benzoate?
The InChIKey is VTCAIWYVMFPJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-2-3-13-31-23(30)17-8-6-16(7-9-17)22-20(25)15-27-24(29-22)28-19-10-11-21-18(14-19)5-4-12-26-21/h4-12,14-15H,2-3,13H2,1H3,(H,27,28,29).
What are the key properties of butyl 4-[5-fluoro-2-(quinolin-6-ylamino)pyrimidin-4-yl]benzoate?
butyl 4-[5-fluoro-2-(quinolin-6-ylamino)pyrimidin-4-yl]benzoate has a molecular weight of 416.46 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[5-fluoro-2-(quinolin-6-ylamino)pyrimidin-4-yl]benzoate is sourced from PubChem (CID 70035555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).