ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(2-fluoro-6-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate

C23H23FN6O3 — CID 139346255

IUPACethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(2-fluoro-6-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate
SMILESCCOC(=O)c1ncn2c(NCc3c(F)cccc3OC)ncc(-c3cnc(C)nc3C)c12
InChIInChI=1S/C23H23FN6O3/c1-5-33-22(31)20-21-16(15-9-25-14(3)29-13(15)2)10-26-23(30(21)12-28-20)27-11-17-18(24)7-6-8-19(17)32-4/h6-10,12H,5,11H2,1-4H3,(H,26,27)
InChIKeyMYEWLWXCQLGFPC-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.74
Rot. Bonds7

About ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(2-fluoro-6-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate

ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(2-fluoro-6-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate (PubChem CID 139346255) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(2-fluoro-6-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(2-fluoro-6-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate
PubChem CID139346255
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Nameethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(2-fluoro-6-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate
SMILESCCOC(=O)c1ncn2c(NCc3c(F)cccc3OC)ncc(-c3cnc(C)nc3C)c12
InChIInChI=1S/C23H23FN6O3/c1-5-33-22(31)20-21-16(15-9-25-14(3)29-13(15)2)10-26-23(30(21)12-28-20)27-11-17-18(24)7-6-8-19(17)32-4/h6-10,12H,5,11H2,1-4H3,(H,26,27)
InChIKeyMYEWLWXCQLGFPC-UHFFFAOYSA-N
XLogP3.74
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(2-fluoro-6-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate?
The IUPAC name of ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(2-fluoro-6-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate (CID 139346255) is ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(2-fluoro-6-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate.
What is the SMILES notation for ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(2-fluoro-6-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate?
The canonical SMILES for ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(2-fluoro-6-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate is CCOC(=O)c1ncn2c(NCc3c(F)cccc3OC)ncc(-c3cnc(C)nc3C)c12.
What is the InChIKey of ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(2-fluoro-6-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate?
The InChIKey is MYEWLWXCQLGFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-5-33-22(31)20-21-16(15-9-25-14(3)29-13(15)2)10-26-23(30(21)12-28-20)27-11-17-18(24)7-6-8-19(17)32-4/h6-10,12H,5,11H2,1-4H3,(H,26,27).
What are the key properties of ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(2-fluoro-6-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate?
ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(2-fluoro-6-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate has a molecular weight of 450.47 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(2-fluoro-6-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate is sourced from PubChem (CID 139346255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).