2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl]propanamide

C11H14Cl3N3OS — CID 839935

IUPAC2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl]propanamide
SMILESCC(C)(C)C(=O)N[C@H](Sc1ccncn1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3N3OS/c1-10(2,3)8(18)17-9(11(12,13)14)19-7-4-5-15-6-16-7/h4-6,9H,1-3H3,(H,17,18)/t9-/m1/s1
InChIKeyXUDXPPUNNVWLHL-SECBINFHSA-N
MW342.68 g/mol
LogP3.43
Rot. Bonds3

About 2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl]propanamide

2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl]propanamide (PubChem CID 839935) has the molecular formula C11H14Cl3N3OS and a molecular weight of 342.68 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl]propanamide
PubChem CID839935
Molecular FormulaC11H14Cl3N3OS
Molecular Weight342.68 g/mol
Exact Mass340.99
IUPAC Name2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl]propanamide
SMILESCC(C)(C)C(=O)N[C@H](Sc1ccncn1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3N3OS/c1-10(2,3)8(18)17-9(11(12,13)14)19-7-4-5-15-6-16-7/h4-6,9H,1-3H3,(H,17,18)/t9-/m1/s1
InChIKeyXUDXPPUNNVWLHL-SECBINFHSA-N
XLogP3.43
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.68
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl]propanamide 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 2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl]propanamide (CID 839935) is 2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl]propanamide is CC(C)(C)C(=O)N[C@H](Sc1ccncn1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl]propanamide?
The InChIKey is XUDXPPUNNVWLHL-SECBINFHSA-N. The full InChI is InChI=1S/C11H14Cl3N3OS/c1-10(2,3)8(18)17-9(11(12,13)14)19-7-4-5-15-6-16-7/h4-6,9H,1-3H3,(H,17,18)/t9-/m1/s1.
What are the key properties of 2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl]propanamide?
2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl]propanamide has a molecular weight of 342.68 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl]propanamide is sourced from PubChem (CID 839935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).