3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one

C13H20N4O2 — CID 63769196

IUPAC3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(=O)N2CCCNCC2)c(C)n1
InChIInChI=1S/C13H20N4O2/c1-10-8-12(18)17(11(2)15-10)9-13(19)16-6-3-4-14-5-7-16/h8,14H,3-7,9H2,1-2H3
InChIKeySKRGNUKNPFVPGR-UHFFFAOYSA-N
MW264.33 g/mol
LogP-0.32
Rot. Bonds2

About 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one

3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 63769196) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one
PubChem CID63769196
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(=O)N2CCCNCC2)c(C)n1
InChIInChI=1S/C13H20N4O2/c1-10-8-12(18)17(11(2)15-10)9-13(19)16-6-3-4-14-5-7-16/h8,14H,3-7,9H2,1-2H3
InChIKeySKRGNUKNPFVPGR-UHFFFAOYSA-N
XLogP-0.32
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one (CID 63769196) is 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(CC(=O)N2CCCNCC2)c(C)n1.
What is the InChIKey of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is SKRGNUKNPFVPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-10-8-12(18)17(11(2)15-10)9-13(19)16-6-3-4-14-5-7-16/h8,14H,3-7,9H2,1-2H3.
What are the key properties of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one?
3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 264.33 g/mol, XLogP of -0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 63769196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).