methyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-(1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl)acetate

C25H26N4O4 — CID 69419078

IUPACmethyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-(1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl)acetate
SMILESCOC(=O)C(Oc1nc(C)cc(C)n1)C1(c2ccccc2)NCC(=O)N(C)c2ccccc21
InChIInChI=1S/C25H26N4O4/c1-16-14-17(2)28-24(27-16)33-22(23(31)32-4)25(18-10-6-5-7-11-18)19-12-8-9-13-20(19)29(3)21(30)15-26-25/h5-14,22,26H,15H2,1-4H3
InChIKeyWVYJSKOGPGDNJI-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.52
Rot. Bonds5

About methyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-(1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl)acetate

methyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-(1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl)acetate (PubChem CID 69419078) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is methyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-(1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-(1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl)acetate
PubChem CID69419078
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Namemethyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-(1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl)acetate
SMILESCOC(=O)C(Oc1nc(C)cc(C)n1)C1(c2ccccc2)NCC(=O)N(C)c2ccccc21
InChIInChI=1S/C25H26N4O4/c1-16-14-17(2)28-24(27-16)33-22(23(31)32-4)25(18-10-6-5-7-11-18)19-12-8-9-13-20(19)29(3)21(30)15-26-25/h5-14,22,26H,15H2,1-4H3
InChIKeyWVYJSKOGPGDNJI-UHFFFAOYSA-N
XLogP2.52
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-(1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl)acetate?
The IUPAC name of methyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-(1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl)acetate (CID 69419078) is methyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-(1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl)acetate.
What is the SMILES notation for methyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-(1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl)acetate?
The canonical SMILES for methyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-(1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl)acetate is COC(=O)C(Oc1nc(C)cc(C)n1)C1(c2ccccc2)NCC(=O)N(C)c2ccccc21.
What is the InChIKey of methyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-(1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl)acetate?
The InChIKey is WVYJSKOGPGDNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-16-14-17(2)28-24(27-16)33-22(23(31)32-4)25(18-10-6-5-7-11-18)19-12-8-9-13-20(19)29(3)21(30)15-26-25/h5-14,22,26H,15H2,1-4H3.
What are the key properties of methyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-(1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl)acetate?
methyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-(1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl)acetate has a molecular weight of 446.51 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-(1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl)acetate is sourced from PubChem (CID 69419078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).