3-methyl-2-(5-methyl-1,4-oxazepan-4-yl)-6-pyrimidin-4-ylpyrimidin-4-one

C15H19N5O2 — CID 67281369

IUPAC3-methyl-2-(5-methyl-1,4-oxazepan-4-yl)-6-pyrimidin-4-ylpyrimidin-4-one
SMILESCC1CCOCCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIInChI=1S/C15H19N5O2/c1-11-4-7-22-8-6-20(11)15-18-13(9-14(21)19(15)2)12-3-5-16-10-17-12/h3,5,9-11H,4,6-8H2,1-2H3
InChIKeyLLRRJOGBGMHZKS-UHFFFAOYSA-N
MW301.35 g/mol
LogP0.85
Rot. Bonds2

About 3-methyl-2-(5-methyl-1,4-oxazepan-4-yl)-6-pyrimidin-4-ylpyrimidin-4-one

3-methyl-2-(5-methyl-1,4-oxazepan-4-yl)-6-pyrimidin-4-ylpyrimidin-4-one (PubChem CID 67281369) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-methyl-2-(5-methyl-1,4-oxazepan-4-yl)-6-pyrimidin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-(5-methyl-1,4-oxazepan-4-yl)-6-pyrimidin-4-ylpyrimidin-4-one
PubChem CID67281369
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name3-methyl-2-(5-methyl-1,4-oxazepan-4-yl)-6-pyrimidin-4-ylpyrimidin-4-one
SMILESCC1CCOCCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIInChI=1S/C15H19N5O2/c1-11-4-7-22-8-6-20(11)15-18-13(9-14(21)19(15)2)12-3-5-16-10-17-12/h3,5,9-11H,4,6-8H2,1-2H3
InChIKeyLLRRJOGBGMHZKS-UHFFFAOYSA-N
XLogP0.85
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(5-methyl-1,4-oxazepan-4-yl)-6-pyrimidin-4-ylpyrimidin-4-one?
The IUPAC name of 3-methyl-2-(5-methyl-1,4-oxazepan-4-yl)-6-pyrimidin-4-ylpyrimidin-4-one (CID 67281369) is 3-methyl-2-(5-methyl-1,4-oxazepan-4-yl)-6-pyrimidin-4-ylpyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-(5-methyl-1,4-oxazepan-4-yl)-6-pyrimidin-4-ylpyrimidin-4-one?
The canonical SMILES for 3-methyl-2-(5-methyl-1,4-oxazepan-4-yl)-6-pyrimidin-4-ylpyrimidin-4-one is CC1CCOCCN1c1nc(-c2ccncn2)cc(=O)n1C.
What is the InChIKey of 3-methyl-2-(5-methyl-1,4-oxazepan-4-yl)-6-pyrimidin-4-ylpyrimidin-4-one?
The InChIKey is LLRRJOGBGMHZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-11-4-7-22-8-6-20(11)15-18-13(9-14(21)19(15)2)12-3-5-16-10-17-12/h3,5,9-11H,4,6-8H2,1-2H3.
What are the key properties of 3-methyl-2-(5-methyl-1,4-oxazepan-4-yl)-6-pyrimidin-4-ylpyrimidin-4-one?
3-methyl-2-(5-methyl-1,4-oxazepan-4-yl)-6-pyrimidin-4-ylpyrimidin-4-one has a molecular weight of 301.35 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(5-methyl-1,4-oxazepan-4-yl)-6-pyrimidin-4-ylpyrimidin-4-one is sourced from PubChem (CID 67281369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).