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

C11H16N4O2 — CID 63769706

IUPAC3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyrimidin-4-one
SMILESO=C(Cn1cnccc1=O)N1CCCNCC1
InChIInChI=1S/C11H16N4O2/c16-10-2-4-13-9-15(10)8-11(17)14-6-1-3-12-5-7-14/h2,4,9,12H,1,3,5-8H2
InChIKeyHJYRYLRDWQVUOO-UHFFFAOYSA-N
MW236.27 g/mol
LogP-0.93
Rot. Bonds2

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

3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyrimidin-4-one (PubChem CID 63769706) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyrimidin-4-one
PubChem CID63769706
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyrimidin-4-one
SMILESO=C(Cn1cnccc1=O)N1CCCNCC1
InChIInChI=1S/C11H16N4O2/c16-10-2-4-13-9-15(10)8-11(17)14-6-1-3-12-5-7-14/h2,4,9,12H,1,3,5-8H2
InChIKeyHJYRYLRDWQVUOO-UHFFFAOYSA-N
XLogP-0.93
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.93
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]pyrimidin-4-one?
The IUPAC name of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyrimidin-4-one (CID 63769706) is 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyrimidin-4-one is O=C(Cn1cnccc1=O)N1CCCNCC1.
What is the InChIKey of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyrimidin-4-one?
The InChIKey is HJYRYLRDWQVUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c16-10-2-4-13-9-15(10)8-11(17)14-6-1-3-12-5-7-14/h2,4,9,12H,1,3,5-8H2.
What are the key properties of 3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyrimidin-4-one?
3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]pyrimidin-4-one has a molecular weight of 236.27 g/mol, XLogP of -0.93, 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]pyrimidin-4-one is sourced from PubChem (CID 63769706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).