2-[7-(2-methoxyphenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one

C21H23N5O3 — CID 67281261

IUPAC2-[7-(2-methoxyphenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
SMILESCOc1ccccc1C1CCN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1
InChIInChI=1S/C21H23N5O3/c1-25-20(27)13-17(16-7-9-22-14-23-16)24-21(25)26-10-8-19(29-12-11-26)15-5-3-4-6-18(15)28-2/h3-7,9,13-14,19H,8,10-12H2,1-2H3
InChIKeyXXMJGBWPZJIGJE-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.21
Rot. Bonds4

About 2-[7-(2-methoxyphenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one

2-[7-(2-methoxyphenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one (PubChem CID 67281261) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[7-(2-methoxyphenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[7-(2-methoxyphenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
PubChem CID67281261
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name2-[7-(2-methoxyphenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
SMILESCOc1ccccc1C1CCN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1
InChIInChI=1S/C21H23N5O3/c1-25-20(27)13-17(16-7-9-22-14-23-16)24-21(25)26-10-8-19(29-12-11-26)15-5-3-4-6-18(15)28-2/h3-7,9,13-14,19H,8,10-12H2,1-2H3
InChIKeyXXMJGBWPZJIGJE-UHFFFAOYSA-N
XLogP2.21
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-methoxyphenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[7-(2-methoxyphenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one (CID 67281261) is 2-[7-(2-methoxyphenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[7-(2-methoxyphenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[7-(2-methoxyphenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one is COc1ccccc1C1CCN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1.
What is the InChIKey of 2-[7-(2-methoxyphenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The InChIKey is XXMJGBWPZJIGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-25-20(27)13-17(16-7-9-22-14-23-16)24-21(25)26-10-8-19(29-12-11-26)15-5-3-4-6-18(15)28-2/h3-7,9,13-14,19H,8,10-12H2,1-2H3.
What are the key properties of 2-[7-(2-methoxyphenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
2-[7-(2-methoxyphenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one has a molecular weight of 393.45 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-methoxyphenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one is sourced from PubChem (CID 67281261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).