5-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]-3-methyl-1,3-benzoxazol-2-one

C25H24N4O5 — CID 134523715

IUPAC5-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCc1c(C(O)CN(C)Cc2cnc(-c3ccc4oc(=O)n(C)c4c3)nc2)ccc2c1COC2=O
InChIInChI=1S/C25H24N4O5/c1-14-17(5-6-18-19(14)13-33-24(18)31)21(30)12-28(2)11-15-9-26-23(27-10-15)16-4-7-22-20(8-16)29(3)25(32)34-22/h4-10,21,30H,11-13H2,1-3H3
InChIKeyXRBJXSCADAFAJJ-UHFFFAOYSA-N
MW460.49 g/mol
LogP2.73
Rot. Bonds6

About 5-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]-3-methyl-1,3-benzoxazol-2-one

5-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 134523715) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is 5-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID134523715
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name5-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCc1c(C(O)CN(C)Cc2cnc(-c3ccc4oc(=O)n(C)c4c3)nc2)ccc2c1COC2=O
InChIInChI=1S/C25H24N4O5/c1-14-17(5-6-18-19(14)13-33-24(18)31)21(30)12-28(2)11-15-9-26-23(27-10-15)16-4-7-22-20(8-16)29(3)25(32)34-22/h4-10,21,30H,11-13H2,1-3H3
InChIKeyXRBJXSCADAFAJJ-UHFFFAOYSA-N
XLogP2.73
TPSA110.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]-3-methyl-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]-3-methyl-1,3-benzoxazol-2-one (CID 134523715) is 5-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]-3-methyl-1,3-benzoxazol-2-one is Cc1c(C(O)CN(C)Cc2cnc(-c3ccc4oc(=O)n(C)c4c3)nc2)ccc2c1COC2=O.
What is the InChIKey of 5-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is XRBJXSCADAFAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-14-17(5-6-18-19(14)13-33-24(18)31)21(30)12-28(2)11-15-9-26-23(27-10-15)16-4-7-22-20(8-16)29(3)25(32)34-22/h4-10,21,30H,11-13H2,1-3H3.
What are the key properties of 5-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]-3-methyl-1,3-benzoxazol-2-one?
5-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 460.49 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-methylamino]methyl]pyrimidin-2-yl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 134523715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).