ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate

C24H23FN6O3 — CID 139346153

IUPACethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate
SMILESCCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cnc(C)nc3C)c12
InChIInChI=1S/C24H23FN6O3/c1-4-33-23(32)21-22-18(16-9-26-14(3)30-13(16)2)11-28-24(31(22)12-29-21)27-10-17-15-7-8-34-20(15)6-5-19(17)25/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H,27,28)
InChIKeyRRBVSADYEIGTME-UHFFFAOYSA-N
MW462.49 g/mol
LogP3.67
Rot. Bonds6

About ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate

ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate (PubChem CID 139346153) has the molecular formula C24H23FN6O3 and a molecular weight of 462.49 g/mol. Its IUPAC name is ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate
PubChem CID139346153
Molecular FormulaC24H23FN6O3
Molecular Weight462.49 g/mol
Exact Mass462.18
IUPAC Nameethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate
SMILESCCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cnc(C)nc3C)c12
InChIInChI=1S/C24H23FN6O3/c1-4-33-23(32)21-22-18(16-9-26-14(3)30-13(16)2)11-28-24(31(22)12-29-21)27-10-17-15-7-8-34-20(15)6-5-19(17)25/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H,27,28)
InChIKeyRRBVSADYEIGTME-UHFFFAOYSA-N
XLogP3.67
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.67
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-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate?
The IUPAC name of ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate (CID 139346153) is ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate.
What is the SMILES notation for ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate?
The canonical SMILES for ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate is CCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cnc(C)nc3C)c12.
What is the InChIKey of ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate?
The InChIKey is RRBVSADYEIGTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O3/c1-4-33-23(32)21-22-18(16-9-26-14(3)30-13(16)2)11-28-24(31(22)12-29-21)27-10-17-15-7-8-34-20(15)6-5-19(17)25/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H,27,28).
What are the key properties of ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate?
ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate has a molecular weight of 462.49 g/mol, XLogP of 3.67, 6 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-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate is sourced from PubChem (CID 139346153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).