4-[3-(2-aminoethoxy)propylamino]-1H-pyrimidin-6-one

C9H16N4O2 — CID 136730539

IUPAC4-[3-(2-aminoethoxy)propylamino]-1H-pyrimidin-6-one
SMILESNCCOCCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C9H16N4O2/c10-2-5-15-4-1-3-11-8-6-9(14)13-7-12-8/h6-7H,1-5,10H2,(H2,11,12,13,14)
InChIKeyWZJGTXIRMRYWQA-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.45
Rot. Bonds7

About 4-[3-(2-aminoethoxy)propylamino]-1H-pyrimidin-6-one

4-[3-(2-aminoethoxy)propylamino]-1H-pyrimidin-6-one (PubChem CID 136730539) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 4-[3-(2-aminoethoxy)propylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(2-aminoethoxy)propylamino]-1H-pyrimidin-6-one
PubChem CID136730539
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name4-[3-(2-aminoethoxy)propylamino]-1H-pyrimidin-6-one
SMILESNCCOCCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C9H16N4O2/c10-2-5-15-4-1-3-11-8-6-9(14)13-7-12-8/h6-7H,1-5,10H2,(H2,11,12,13,14)
InChIKeyWZJGTXIRMRYWQA-UHFFFAOYSA-N
XLogP-0.45
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
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 4-[3-(2-aminoethoxy)propylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(2-aminoethoxy)propylamino]-1H-pyrimidin-6-one (CID 136730539) is 4-[3-(2-aminoethoxy)propylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(2-aminoethoxy)propylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(2-aminoethoxy)propylamino]-1H-pyrimidin-6-one is NCCOCCCNc1cc(=O)[nH]cn1.
What is the InChIKey of 4-[3-(2-aminoethoxy)propylamino]-1H-pyrimidin-6-one?
The InChIKey is WZJGTXIRMRYWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c10-2-5-15-4-1-3-11-8-6-9(14)13-7-12-8/h6-7H,1-5,10H2,(H2,11,12,13,14).
What are the key properties of 4-[3-(2-aminoethoxy)propylamino]-1H-pyrimidin-6-one?
4-[3-(2-aminoethoxy)propylamino]-1H-pyrimidin-6-one has a molecular weight of 212.25 g/mol, XLogP of -0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminoethoxy)propylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136730539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).