2-tert-butyl-5-(2-thiophen-2-ylazetidine-1-carbonyl)-1H-pyrimidin-6-one

C16H19N3O2S — CID 70711465

IUPAC2-tert-butyl-5-(2-thiophen-2-ylazetidine-1-carbonyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1ncc(C(=O)N2CCC2c2cccs2)c(=O)[nH]1
InChIInChI=1S/C16H19N3O2S/c1-16(2,3)15-17-9-10(13(20)18-15)14(21)19-7-6-11(19)12-5-4-8-22-12/h4-5,8-9,11H,6-7H2,1-3H3,(H,17,18,20)
InChIKeyOFNRHVGBGXMFAR-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.72
Rot. Bonds2

About 2-tert-butyl-5-(2-thiophen-2-ylazetidine-1-carbonyl)-1H-pyrimidin-6-one

2-tert-butyl-5-(2-thiophen-2-ylazetidine-1-carbonyl)-1H-pyrimidin-6-one (PubChem CID 70711465) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-tert-butyl-5-(2-thiophen-2-ylazetidine-1-carbonyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tert-butyl-5-(2-thiophen-2-ylazetidine-1-carbonyl)-1H-pyrimidin-6-one
PubChem CID70711465
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name2-tert-butyl-5-(2-thiophen-2-ylazetidine-1-carbonyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1ncc(C(=O)N2CCC2c2cccs2)c(=O)[nH]1
InChIInChI=1S/C16H19N3O2S/c1-16(2,3)15-17-9-10(13(20)18-15)14(21)19-7-6-11(19)12-5-4-8-22-12/h4-5,8-9,11H,6-7H2,1-3H3,(H,17,18,20)
InChIKeyOFNRHVGBGXMFAR-UHFFFAOYSA-N
XLogP2.72
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-5-(2-thiophen-2-ylazetidine-1-carbonyl)-1H-pyrimidin-6-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 2-tert-butyl-5-(2-thiophen-2-ylazetidine-1-carbonyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-tert-butyl-5-(2-thiophen-2-ylazetidine-1-carbonyl)-1H-pyrimidin-6-one (CID 70711465) is 2-tert-butyl-5-(2-thiophen-2-ylazetidine-1-carbonyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tert-butyl-5-(2-thiophen-2-ylazetidine-1-carbonyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-tert-butyl-5-(2-thiophen-2-ylazetidine-1-carbonyl)-1H-pyrimidin-6-one is CC(C)(C)c1ncc(C(=O)N2CCC2c2cccs2)c(=O)[nH]1.
What is the InChIKey of 2-tert-butyl-5-(2-thiophen-2-ylazetidine-1-carbonyl)-1H-pyrimidin-6-one?
The InChIKey is OFNRHVGBGXMFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-16(2,3)15-17-9-10(13(20)18-15)14(21)19-7-6-11(19)12-5-4-8-22-12/h4-5,8-9,11H,6-7H2,1-3H3,(H,17,18,20).
What are the key properties of 2-tert-butyl-5-(2-thiophen-2-ylazetidine-1-carbonyl)-1H-pyrimidin-6-one?
2-tert-butyl-5-(2-thiophen-2-ylazetidine-1-carbonyl)-1H-pyrimidin-6-one has a molecular weight of 317.41 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(2-thiophen-2-ylazetidine-1-carbonyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 70711465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).