methyl (2S)-2-(2,5-difluorophenyl)-2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetate

C16H12F2N4O3 — CID 94823473

IUPACmethyl (2S)-2-(2,5-difluorophenyl)-2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetate
SMILESCOC(=O)[C@@H](NC(=O)c1cn2cccnc2n1)c1cc(F)ccc1F
InChIInChI=1S/C16H12F2N4O3/c1-25-15(24)13(10-7-9(17)3-4-11(10)18)21-14(23)12-8-22-6-2-5-19-16(22)20-12/h2-8,13H,1H3,(H,21,23)/t13-/m0/s1
InChIKeyZFMKCPZJCGRHBI-ZDUSSCGKSA-N
MW346.29 g/mol
LogP1.65
Rot. Bonds4

About methyl (2S)-2-(2,5-difluorophenyl)-2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetate

methyl (2S)-2-(2,5-difluorophenyl)-2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetate (PubChem CID 94823473) has the molecular formula C16H12F2N4O3 and a molecular weight of 346.29 g/mol. Its IUPAC name is methyl (2S)-2-(2,5-difluorophenyl)-2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,5-difluorophenyl)-2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetate
PubChem CID94823473
Molecular FormulaC16H12F2N4O3
Molecular Weight346.29 g/mol
Exact Mass346.09
IUPAC Namemethyl (2S)-2-(2,5-difluorophenyl)-2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetate
SMILESCOC(=O)[C@@H](NC(=O)c1cn2cccnc2n1)c1cc(F)ccc1F
InChIInChI=1S/C16H12F2N4O3/c1-25-15(24)13(10-7-9(17)3-4-11(10)18)21-14(23)12-8-22-6-2-5-19-16(22)20-12/h2-8,13H,1H3,(H,21,23)/t13-/m0/s1
InChIKeyZFMKCPZJCGRHBI-ZDUSSCGKSA-N
XLogP1.65
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,5-difluorophenyl)-2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetate?
The IUPAC name of methyl (2S)-2-(2,5-difluorophenyl)-2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetate (CID 94823473) is methyl (2S)-2-(2,5-difluorophenyl)-2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetate.
What is the SMILES notation for methyl (2S)-2-(2,5-difluorophenyl)-2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetate?
The canonical SMILES for methyl (2S)-2-(2,5-difluorophenyl)-2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetate is COC(=O)[C@@H](NC(=O)c1cn2cccnc2n1)c1cc(F)ccc1F.
What is the InChIKey of methyl (2S)-2-(2,5-difluorophenyl)-2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetate?
The InChIKey is ZFMKCPZJCGRHBI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H12F2N4O3/c1-25-15(24)13(10-7-9(17)3-4-11(10)18)21-14(23)12-8-22-6-2-5-19-16(22)20-12/h2-8,13H,1H3,(H,21,23)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-(2,5-difluorophenyl)-2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetate?
methyl (2S)-2-(2,5-difluorophenyl)-2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetate has a molecular weight of 346.29 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,5-difluorophenyl)-2-(imidazo[1,2-a]pyrimidine-2-carbonylamino)acetate is sourced from PubChem (CID 94823473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).