2-(2-ethoxyethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one

C12H21N3O2 — CID 114206305

IUPAC2-(2-ethoxyethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
SMILESCCOCCc1ncc(CNC(C)C)c(=O)[nH]1
InChIInChI=1S/C12H21N3O2/c1-4-17-6-5-11-14-8-10(12(16)15-11)7-13-9(2)3/h8-9,13H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyBRZRFRYOODFLOZ-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.85
Rot. Bonds7

About 2-(2-ethoxyethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one

2-(2-ethoxyethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one (PubChem CID 114206305) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-(2-ethoxyethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-ethoxyethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
PubChem CID114206305
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-(2-ethoxyethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
SMILESCCOCCc1ncc(CNC(C)C)c(=O)[nH]1
InChIInChI=1S/C12H21N3O2/c1-4-17-6-5-11-14-8-10(12(16)15-11)7-13-9(2)3/h8-9,13H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyBRZRFRYOODFLOZ-UHFFFAOYSA-N
XLogP0.85
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 ≤ 50.85
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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Related Compounds

5-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103151251
5-(aminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103151252
2-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylaminomethyl)-1H-pyrimidin-6-one
CID 114206255
5-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 114206307
2-[3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methylamino]propyl]guanidine
CID 66581406
4-Hydroxy-N-(3-isopropoxypropyl)-2-methylpyrimidine-5-carboxamide
CID 72934942
2-cyclopropyl-N-(3-ethoxypropyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 74230436
N-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]acetamide
CID 76852062
2-Methyl-5-(methylaminomethyl)-3-propan-2-ylpyrimidin-4-one
CID 83879431
5-(methylaminomethyl)-2-propyl-1H-pyrimidin-6-one
CID 84110338
2-(2-aminopropyl)-5-methyl-1H-pyrimidin-6-one
CID 84652721
5-(aminomethyl)-2-[2-(2-methoxyethoxy)ethyl]-1H-pyrimidin-6-one
CID 102929357

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-ethoxyethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one (CID 114206305) is 2-(2-ethoxyethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-ethoxyethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-ethoxyethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one is CCOCCc1ncc(CNC(C)C)c(=O)[nH]1.
What is the InChIKey of 2-(2-ethoxyethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The InChIKey is BRZRFRYOODFLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-17-6-5-11-14-8-10(12(16)15-11)7-13-9(2)3/h8-9,13H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 2-(2-ethoxyethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
2-(2-ethoxyethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one has a molecular weight of 239.32 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethyl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 114206305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).