methyl 4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate

C24H24N6O3 — CID 121272188

IUPACmethyl 4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(-c3ccc4ncn(C)c4c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C24H24N6O3/c1-29-15-25-19-8-5-17(13-21(19)29)20-14-22(28-24(27-20)30-9-11-33-12-10-30)26-18-6-3-16(4-7-18)23(31)32-2/h3-8,13-15H,9-12H2,1-2H3,(H,26,27,28)
InChIKeyGRGBLHFLVVZPSQ-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.40
Rot. Bonds5

About methyl 4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate

methyl 4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate (PubChem CID 121272188) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is methyl 4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
PubChem CID121272188
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Namemethyl 4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(-c3ccc4ncn(C)c4c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C24H24N6O3/c1-29-15-25-19-8-5-17(13-21(19)29)20-14-22(28-24(27-20)30-9-11-33-12-10-30)26-18-6-3-16(4-7-18)23(31)32-2/h3-8,13-15H,9-12H2,1-2H3,(H,26,27,28)
InChIKeyGRGBLHFLVVZPSQ-UHFFFAOYSA-N
XLogP3.40
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate (CID 121272188) is methyl 4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(-c3ccc4ncn(C)c4c3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of methyl 4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate?
The InChIKey is GRGBLHFLVVZPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-29-15-25-19-8-5-17(13-21(19)29)20-14-22(28-24(27-20)30-9-11-33-12-10-30)26-18-6-3-16(4-7-18)23(31)32-2/h3-8,13-15H,9-12H2,1-2H3,(H,26,27,28).
What are the key properties of methyl 4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate has a molecular weight of 444.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 121272188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).