2-propan-2-yl-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one

C12H19N3OS — CID 136823712

IUPAC2-propan-2-yl-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCC2CCSC2)cc(=O)[nH]1
InChIInChI=1S/C12H19N3OS/c1-8(2)12-14-10(5-11(16)15-12)13-6-9-3-4-17-7-9/h5,8-9H,3-4,6-7H2,1-2H3,(H2,13,14,15,16)
InChIKeyGYQKTKZPSQGLAT-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.06
Rot. Bonds4

About 2-propan-2-yl-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one

2-propan-2-yl-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one (PubChem CID 136823712) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-propan-2-yl-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-propan-2-yl-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
PubChem CID136823712
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2-propan-2-yl-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCC2CCSC2)cc(=O)[nH]1
InChIInChI=1S/C12H19N3OS/c1-8(2)12-14-10(5-11(16)15-12)13-6-9-3-4-17-7-9/h5,8-9H,3-4,6-7H2,1-2H3,(H2,13,14,15,16)
InChIKeyGYQKTKZPSQGLAT-UHFFFAOYSA-N
XLogP2.06
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-propan-2-yl-4-(thiolan-3-ylmethylamino)-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-propan-2-yl-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-propan-2-yl-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one (CID 136823712) is 2-propan-2-yl-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-propan-2-yl-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-propan-2-yl-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one is CC(C)c1nc(NCC2CCSC2)cc(=O)[nH]1.
What is the InChIKey of 2-propan-2-yl-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one?
The InChIKey is GYQKTKZPSQGLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-8(2)12-14-10(5-11(16)15-12)13-6-9-3-4-17-7-9/h5,8-9H,3-4,6-7H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 2-propan-2-yl-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one?
2-propan-2-yl-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one has a molecular weight of 253.37 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136823712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).