ethyl 4-(cyclohexylamino)-2-fluoro-5-(pyrimidin-4-ylmethylamino)benzoate

C20H25FN4O2 — CID 122195503

IUPACethyl 4-(cyclohexylamino)-2-fluoro-5-(pyrimidin-4-ylmethylamino)benzoate
SMILESCCOC(=O)c1cc(NCc2ccncn2)c(NC2CCCCC2)cc1F
InChIInChI=1S/C20H25FN4O2/c1-2-27-20(26)16-10-18(23-12-15-8-9-22-13-24-15)19(11-17(16)21)25-14-6-4-3-5-7-14/h8-11,13-14,23,25H,2-7,12H2,1H3
InChIKeyWFUWUOMVPYTCEH-UHFFFAOYSA-N
MW372.44 g/mol
LogP4.15
Rot. Bonds7

About ethyl 4-(cyclohexylamino)-2-fluoro-5-(pyrimidin-4-ylmethylamino)benzoate

ethyl 4-(cyclohexylamino)-2-fluoro-5-(pyrimidin-4-ylmethylamino)benzoate (PubChem CID 122195503) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is ethyl 4-(cyclohexylamino)-2-fluoro-5-(pyrimidin-4-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(cyclohexylamino)-2-fluoro-5-(pyrimidin-4-ylmethylamino)benzoate
PubChem CID122195503
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC Nameethyl 4-(cyclohexylamino)-2-fluoro-5-(pyrimidin-4-ylmethylamino)benzoate
SMILESCCOC(=O)c1cc(NCc2ccncn2)c(NC2CCCCC2)cc1F
InChIInChI=1S/C20H25FN4O2/c1-2-27-20(26)16-10-18(23-12-15-8-9-22-13-24-15)19(11-17(16)21)25-14-6-4-3-5-7-14/h8-11,13-14,23,25H,2-7,12H2,1H3
InChIKeyWFUWUOMVPYTCEH-UHFFFAOYSA-N
XLogP4.15
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclohexylamino)-2-fluoro-5-(pyrimidin-4-ylmethylamino)benzoate?
The IUPAC name of ethyl 4-(cyclohexylamino)-2-fluoro-5-(pyrimidin-4-ylmethylamino)benzoate (CID 122195503) is ethyl 4-(cyclohexylamino)-2-fluoro-5-(pyrimidin-4-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 4-(cyclohexylamino)-2-fluoro-5-(pyrimidin-4-ylmethylamino)benzoate?
The canonical SMILES for ethyl 4-(cyclohexylamino)-2-fluoro-5-(pyrimidin-4-ylmethylamino)benzoate is CCOC(=O)c1cc(NCc2ccncn2)c(NC2CCCCC2)cc1F.
What is the InChIKey of ethyl 4-(cyclohexylamino)-2-fluoro-5-(pyrimidin-4-ylmethylamino)benzoate?
The InChIKey is WFUWUOMVPYTCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2/c1-2-27-20(26)16-10-18(23-12-15-8-9-22-13-24-15)19(11-17(16)21)25-14-6-4-3-5-7-14/h8-11,13-14,23,25H,2-7,12H2,1H3.
What are the key properties of ethyl 4-(cyclohexylamino)-2-fluoro-5-(pyrimidin-4-ylmethylamino)benzoate?
ethyl 4-(cyclohexylamino)-2-fluoro-5-(pyrimidin-4-ylmethylamino)benzoate has a molecular weight of 372.44 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclohexylamino)-2-fluoro-5-(pyrimidin-4-ylmethylamino)benzoate is sourced from PubChem (CID 122195503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).