ethyl 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate

C22H24FN5O3 — CID 16666113

IUPACethyl 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C3CCOCC3)n2)cc1
InChIInChI=1S/C22H24FN5O3/c1-3-31-21(29)15-4-6-16(7-5-15)26-22-25-12-18(23)20(27-22)19-13-24-14(2)28(19)17-8-10-30-11-9-17/h4-7,12-13,17H,3,8-11H2,1-2H3,(H,25,26,27)
InChIKeyBTVSLLUSBYJZSI-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.06
Rot. Bonds6

About ethyl 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate

ethyl 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate (PubChem CID 16666113) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is ethyl 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate
PubChem CID16666113
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Nameethyl 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C3CCOCC3)n2)cc1
InChIInChI=1S/C22H24FN5O3/c1-3-31-21(29)15-4-6-16(7-5-15)26-22-25-12-18(23)20(27-22)19-13-24-14(2)28(19)17-8-10-30-11-9-17/h4-7,12-13,17H,3,8-11H2,1-2H3,(H,25,26,27)
InChIKeyBTVSLLUSBYJZSI-UHFFFAOYSA-N
XLogP4.06
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate (CID 16666113) is ethyl 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C3CCOCC3)n2)cc1.
What is the InChIKey of ethyl 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is BTVSLLUSBYJZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-3-31-21(29)15-4-6-16(7-5-15)26-22-25-12-18(23)20(27-22)19-13-24-14(2)28(19)17-8-10-30-11-9-17/h4-7,12-13,17H,3,8-11H2,1-2H3,(H,25,26,27).
What are the key properties of ethyl 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 425.46 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 16666113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).