N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

C23H22F2N4O2 — CID 175052808

IUPACN-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
SMILESCCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIInChI=1S/C23H22F2N4O2/c1-3-31-21-20(27-11-28-22(21)26)17-9-15(24)10-19(12(17)2)29-23(30)16-7-6-14(8-18(16)25)13-4-5-13/h6-11,13H,3-5H2,1-2H3,(H,29,30)(H2,26,27,28)
InChIKeyUMKOEOHFUROMGN-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.84
Rot. Bonds6

About N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (PubChem CID 175052808) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
PubChem CID175052808
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC NameN-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
SMILESCCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIInChI=1S/C23H22F2N4O2/c1-3-31-21-20(27-11-28-22(21)26)17-9-15(24)10-19(12(17)2)29-23(30)16-7-6-14(8-18(16)25)13-4-5-13/h6-11,13H,3-5H2,1-2H3,(H,29,30)(H2,26,27,28)
InChIKeyUMKOEOHFUROMGN-UHFFFAOYSA-N
XLogP4.84
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The IUPAC name of N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (CID 175052808) is N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C.
What is the InChIKey of N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The InChIKey is UMKOEOHFUROMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c1-3-31-21-20(27-11-28-22(21)26)17-9-15(24)10-19(12(17)2)29-23(30)16-7-6-14(8-18(16)25)13-4-5-13/h6-11,13H,3-5H2,1-2H3,(H,29,30)(H2,26,27,28).
What are the key properties of N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide has a molecular weight of 424.45 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 175052808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).