methyl 2-acetamido-5-(6-phenyl-2-pyrimidin-2-ylpyrimidin-4-yl)benzoate

C24H19N5O3 — CID 137333637

IUPACmethyl 2-acetamido-5-(6-phenyl-2-pyrimidin-2-ylpyrimidin-4-yl)benzoate
SMILESCOC(=O)c1cc(-c2cc(-c3ccccc3)nc(-c3ncccn3)n2)ccc1NC(C)=O
InChIInChI=1S/C24H19N5O3/c1-15(30)27-19-10-9-17(13-18(19)24(31)32-2)21-14-20(16-7-4-3-5-8-16)28-23(29-21)22-25-11-6-12-26-22/h3-14H,1-2H3,(H,27,30)
InChIKeyJBJSWIKNZGYJRF-UHFFFAOYSA-N
MW425.45 g/mol
LogP4.01
Rot. Bonds5

About methyl 2-acetamido-5-(6-phenyl-2-pyrimidin-2-ylpyrimidin-4-yl)benzoate

methyl 2-acetamido-5-(6-phenyl-2-pyrimidin-2-ylpyrimidin-4-yl)benzoate (PubChem CID 137333637) has the molecular formula C24H19N5O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is methyl 2-acetamido-5-(6-phenyl-2-pyrimidin-2-ylpyrimidin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-acetamido-5-(6-phenyl-2-pyrimidin-2-ylpyrimidin-4-yl)benzoate
PubChem CID137333637
Molecular FormulaC24H19N5O3
Molecular Weight425.45 g/mol
Exact Mass425.15
IUPAC Namemethyl 2-acetamido-5-(6-phenyl-2-pyrimidin-2-ylpyrimidin-4-yl)benzoate
SMILESCOC(=O)c1cc(-c2cc(-c3ccccc3)nc(-c3ncccn3)n2)ccc1NC(C)=O
InChIInChI=1S/C24H19N5O3/c1-15(30)27-19-10-9-17(13-18(19)24(31)32-2)21-14-20(16-7-4-3-5-8-16)28-23(29-21)22-25-11-6-12-26-22/h3-14H,1-2H3,(H,27,30)
InChIKeyJBJSWIKNZGYJRF-UHFFFAOYSA-N
XLogP4.01
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-5-(6-phenyl-2-pyrimidin-2-ylpyrimidin-4-yl)benzoate?
The IUPAC name of methyl 2-acetamido-5-(6-phenyl-2-pyrimidin-2-ylpyrimidin-4-yl)benzoate (CID 137333637) is methyl 2-acetamido-5-(6-phenyl-2-pyrimidin-2-ylpyrimidin-4-yl)benzoate.
What is the SMILES notation for methyl 2-acetamido-5-(6-phenyl-2-pyrimidin-2-ylpyrimidin-4-yl)benzoate?
The canonical SMILES for methyl 2-acetamido-5-(6-phenyl-2-pyrimidin-2-ylpyrimidin-4-yl)benzoate is COC(=O)c1cc(-c2cc(-c3ccccc3)nc(-c3ncccn3)n2)ccc1NC(C)=O.
What is the InChIKey of methyl 2-acetamido-5-(6-phenyl-2-pyrimidin-2-ylpyrimidin-4-yl)benzoate?
The InChIKey is JBJSWIKNZGYJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3/c1-15(30)27-19-10-9-17(13-18(19)24(31)32-2)21-14-20(16-7-4-3-5-8-16)28-23(29-21)22-25-11-6-12-26-22/h3-14H,1-2H3,(H,27,30).
What are the key properties of methyl 2-acetamido-5-(6-phenyl-2-pyrimidin-2-ylpyrimidin-4-yl)benzoate?
methyl 2-acetamido-5-(6-phenyl-2-pyrimidin-2-ylpyrimidin-4-yl)benzoate has a molecular weight of 425.45 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-5-(6-phenyl-2-pyrimidin-2-ylpyrimidin-4-yl)benzoate is sourced from PubChem (CID 137333637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).