3-[2-[2-(diethylamino)ethylamino]ethyl]pyrimidin-4-one

C12H22N4O — CID 55236654

IUPAC3-[2-[2-(diethylamino)ethylamino]ethyl]pyrimidin-4-one
SMILESCCN(CC)CCNCCn1cnccc1=O
InChIInChI=1S/C12H22N4O/c1-3-15(4-2)9-7-13-8-10-16-11-14-6-5-12(16)17/h5-6,11,13H,3-4,7-10H2,1-2H3
InChIKeyUKRNKYDUQQOVTP-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.17
Rot. Bonds8

About 3-[2-[2-(diethylamino)ethylamino]ethyl]pyrimidin-4-one

3-[2-[2-(diethylamino)ethylamino]ethyl]pyrimidin-4-one (PubChem CID 55236654) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-[2-[2-(diethylamino)ethylamino]ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[2-(diethylamino)ethylamino]ethyl]pyrimidin-4-one
PubChem CID55236654
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name3-[2-[2-(diethylamino)ethylamino]ethyl]pyrimidin-4-one
SMILESCCN(CC)CCNCCn1cnccc1=O
InChIInChI=1S/C12H22N4O/c1-3-15(4-2)9-7-13-8-10-16-11-14-6-5-12(16)17/h5-6,11,13H,3-4,7-10H2,1-2H3
InChIKeyUKRNKYDUQQOVTP-UHFFFAOYSA-N
XLogP0.17
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(diethylamino)ethylamino]ethyl]pyrimidin-4-one?
The IUPAC name of 3-[2-[2-(diethylamino)ethylamino]ethyl]pyrimidin-4-one (CID 55236654) is 3-[2-[2-(diethylamino)ethylamino]ethyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[2-(diethylamino)ethylamino]ethyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-[2-(diethylamino)ethylamino]ethyl]pyrimidin-4-one is CCN(CC)CCNCCn1cnccc1=O.
What is the InChIKey of 3-[2-[2-(diethylamino)ethylamino]ethyl]pyrimidin-4-one?
The InChIKey is UKRNKYDUQQOVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-3-15(4-2)9-7-13-8-10-16-11-14-6-5-12(16)17/h5-6,11,13H,3-4,7-10H2,1-2H3.
What are the key properties of 3-[2-[2-(diethylamino)ethylamino]ethyl]pyrimidin-4-one?
3-[2-[2-(diethylamino)ethylamino]ethyl]pyrimidin-4-one has a molecular weight of 238.33 g/mol, XLogP of 0.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(diethylamino)ethylamino]ethyl]pyrimidin-4-one is sourced from PubChem (CID 55236654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).