methyl 4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate

C22H21FN6O3 — CID 15949279

IUPACmethyl 4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1CCF
InChIInChI=1S/C22H21FN6O3/c1-28-20(31)22(27-21(28)24,17-9-18(19(30)32-2)29(12-17)7-6-23)16-5-3-4-14(8-16)15-10-25-13-26-11-15/h3-5,8-13H,6-7H2,1-2H3,(H2,24,27)
InChIKeyOAZBXTAOEBHICP-UHFFFAOYSA-N
MW436.45 g/mol
LogP1.73
Rot. Bonds6

About methyl 4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate

methyl 4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (PubChem CID 15949279) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is methyl 4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
PubChem CID15949279
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Namemethyl 4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1CCF
InChIInChI=1S/C22H21FN6O3/c1-28-20(31)22(27-21(28)24,17-9-18(19(30)32-2)29(12-17)7-6-23)16-5-3-4-14(8-16)15-10-25-13-26-11-15/h3-5,8-13H,6-7H2,1-2H3,(H2,24,27)
InChIKeyOAZBXTAOEBHICP-UHFFFAOYSA-N
XLogP1.73
TPSA115.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (CID 15949279) is methyl 4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate is COC(=O)c1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1CCF.
What is the InChIKey of methyl 4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The InChIKey is OAZBXTAOEBHICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3/c1-28-20(31)22(27-21(28)24,17-9-18(19(30)32-2)29(12-17)7-6-23)16-5-3-4-14(8-16)15-10-25-13-26-11-15/h3-5,8-13H,6-7H2,1-2H3,(H2,24,27).
What are the key properties of methyl 4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
methyl 4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate has a molecular weight of 436.45 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 15949279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).