5-chloro-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one

C9H14ClN3O2 — CID 114586380

IUPAC5-chloro-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one
SMILESCC(C)NCCOc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O2/c1-6(2)11-3-4-15-9-7(10)8(14)12-5-13-9/h5-6,11H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyJQQHTAACWXKNCG-UHFFFAOYSA-N
MW231.68 g/mol
LogP0.80
Rot. Bonds5

About 5-chloro-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one

5-chloro-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one (PubChem CID 114586380) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is 5-chloro-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one
PubChem CID114586380
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name5-chloro-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one
SMILESCC(C)NCCOc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O2/c1-6(2)11-3-4-15-9-7(10)8(14)12-5-13-9/h5-6,11H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyJQQHTAACWXKNCG-UHFFFAOYSA-N
XLogP0.80
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-chloro-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one (CID 114586380) is 5-chloro-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one is CC(C)NCCOc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one?
The InChIKey is JQQHTAACWXKNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-6(2)11-3-4-15-9-7(10)8(14)12-5-13-9/h5-6,11H,3-4H2,1-2H3,(H,12,13,14).
What are the key properties of 5-chloro-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one?
5-chloro-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one has a molecular weight of 231.68 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 114586380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).