4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one

C10H17N3O2 — CID 114586390

IUPAC4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
SMILESCC(C)NCCCOc1cc(=O)[nH]cn1
InChIInChI=1S/C10H17N3O2/c1-8(2)11-4-3-5-15-10-6-9(14)12-7-13-10/h6-8,11H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyFQSWLCRGBNITRC-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.54
Rot. Bonds6

About 4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one

4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one (PubChem CID 114586390) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
PubChem CID114586390
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
SMILESCC(C)NCCCOc1cc(=O)[nH]cn1
InChIInChI=1S/C10H17N3O2/c1-8(2)11-4-3-5-15-10-6-9(14)12-7-13-10/h6-8,11H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyFQSWLCRGBNITRC-UHFFFAOYSA-N
XLogP0.54
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.54
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 4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one (CID 114586390) is 4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one is CC(C)NCCCOc1cc(=O)[nH]cn1.
What is the InChIKey of 4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
The InChIKey is FQSWLCRGBNITRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-8(2)11-4-3-5-15-10-6-9(14)12-7-13-10/h6-8,11H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of 4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one has a molecular weight of 211.26 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 114586390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).