1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C17H28N4O2 — CID 84589613

IUPAC1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cc(COC)nc(C(C)(C)C)n2)CC1
InChIInChI=1S/C17H28N4O2/c1-6-15(22)21-9-7-20(8-10-21)14-11-13(12-23-5)18-16(19-14)17(2,3)4/h11H,6-10,12H2,1-5H3
InChIKeyZBVCYNLGTQRJMA-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.98
Rot. Bonds4

About 1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 84589613) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID84589613
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cc(COC)nc(C(C)(C)C)n2)CC1
InChIInChI=1S/C17H28N4O2/c1-6-15(22)21-9-7-20(8-10-21)14-11-13(12-23-5)18-16(19-14)17(2,3)4/h11H,6-10,12H2,1-5H3
InChIKeyZBVCYNLGTQRJMA-UHFFFAOYSA-N
XLogP1.98
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 84589613) is 1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2cc(COC)nc(C(C)(C)C)n2)CC1.
What is the InChIKey of 1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is ZBVCYNLGTQRJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-6-15(22)21-9-7-20(8-10-21)14-11-13(12-23-5)18-16(19-14)17(2,3)4/h11H,6-10,12H2,1-5H3.
What are the key properties of 1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 320.44 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 84589613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).