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

C12H21N3O2 — CID 114586391

IUPAC2-ethyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
SMILESCCc1nc(OCCCNC(C)C)cc(=O)[nH]1
InChIInChI=1S/C12H21N3O2/c1-4-10-14-11(16)8-12(15-10)17-7-5-6-13-9(2)3/h8-9,13H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyCTCRLMCVGBRGQJ-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.10
Rot. Bonds7

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

2-ethyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one (PubChem CID 114586391) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-ethyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
PubChem CID114586391
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-ethyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one
SMILESCCc1nc(OCCCNC(C)C)cc(=O)[nH]1
InChIInChI=1S/C12H21N3O2/c1-4-10-14-11(16)8-12(15-10)17-7-5-6-13-9(2)3/h8-9,13H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyCTCRLMCVGBRGQJ-UHFFFAOYSA-N
XLogP1.10
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.10
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 2-ethyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one (CID 114586391) is 2-ethyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one is CCc1nc(OCCCNC(C)C)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
The InChIKey is CTCRLMCVGBRGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-10-14-11(16)8-12(15-10)17-7-5-6-13-9(2)3/h8-9,13H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 2-ethyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one?
2-ethyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one has a molecular weight of 239.32 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[3-(propan-2-ylamino)propoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 114586391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).