4-[(tert-butylamino)methyl]-2-(1-ethoxyethyl)-1H-pyrimidin-6-one

C13H23N3O2 — CID 135995649

IUPAC4-[(tert-butylamino)methyl]-2-(1-ethoxyethyl)-1H-pyrimidin-6-one
SMILESCCOC(C)c1nc(CNC(C)(C)C)cc(=O)[nH]1
InChIInChI=1S/C13H23N3O2/c1-6-18-9(2)12-15-10(7-11(17)16-12)8-14-13(3,4)5/h7,9,14H,6,8H2,1-5H3,(H,15,16,17)
InChIKeyKJWJBAZBHMGNGA-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.76
Rot. Bonds5

About 4-[(tert-butylamino)methyl]-2-(1-ethoxyethyl)-1H-pyrimidin-6-one

4-[(tert-butylamino)methyl]-2-(1-ethoxyethyl)-1H-pyrimidin-6-one (PubChem CID 135995649) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-[(tert-butylamino)methyl]-2-(1-ethoxyethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(tert-butylamino)methyl]-2-(1-ethoxyethyl)-1H-pyrimidin-6-one
PubChem CID135995649
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name4-[(tert-butylamino)methyl]-2-(1-ethoxyethyl)-1H-pyrimidin-6-one
SMILESCCOC(C)c1nc(CNC(C)(C)C)cc(=O)[nH]1
InChIInChI=1S/C13H23N3O2/c1-6-18-9(2)12-15-10(7-11(17)16-12)8-14-13(3,4)5/h7,9,14H,6,8H2,1-5H3,(H,15,16,17)
InChIKeyKJWJBAZBHMGNGA-UHFFFAOYSA-N
XLogP1.76
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(tert-butylamino)methyl]-2-(1-ethoxyethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(tert-butylamino)methyl]-2-(1-ethoxyethyl)-1H-pyrimidin-6-one (CID 135995649) is 4-[(tert-butylamino)methyl]-2-(1-ethoxyethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(tert-butylamino)methyl]-2-(1-ethoxyethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(tert-butylamino)methyl]-2-(1-ethoxyethyl)-1H-pyrimidin-6-one is CCOC(C)c1nc(CNC(C)(C)C)cc(=O)[nH]1.
What is the InChIKey of 4-[(tert-butylamino)methyl]-2-(1-ethoxyethyl)-1H-pyrimidin-6-one?
The InChIKey is KJWJBAZBHMGNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-6-18-9(2)12-15-10(7-11(17)16-12)8-14-13(3,4)5/h7,9,14H,6,8H2,1-5H3,(H,15,16,17).
What are the key properties of 4-[(tert-butylamino)methyl]-2-(1-ethoxyethyl)-1H-pyrimidin-6-one?
4-[(tert-butylamino)methyl]-2-(1-ethoxyethyl)-1H-pyrimidin-6-one has a molecular weight of 253.35 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(tert-butylamino)methyl]-2-(1-ethoxyethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135995649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).