2-methyl-N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]propanamide

C12H16Cl3N3OS — CID 5040742

IUPAC2-methyl-N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]propanamide
SMILESCc1cc(C)nc(SC(NC(=O)C(C)C)C(Cl)(Cl)Cl)n1
InChIInChI=1S/C12H16Cl3N3OS/c1-6(2)9(19)18-10(12(13,14)15)20-11-16-7(3)5-8(4)17-11/h5-6,10H,1-4H3,(H,18,19)
InChIKeyVDNPWYKNDZPTTA-UHFFFAOYSA-N
MW356.71 g/mol
LogP3.65
Rot. Bonds4

About 2-methyl-N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]propanamide

2-methyl-N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]propanamide (PubChem CID 5040742) has the molecular formula C12H16Cl3N3OS and a molecular weight of 356.71 g/mol. Its IUPAC name is 2-methyl-N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]propanamide
PubChem CID5040742
Molecular FormulaC12H16Cl3N3OS
Molecular Weight356.71 g/mol
Exact Mass355.01
IUPAC Name2-methyl-N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]propanamide
SMILESCc1cc(C)nc(SC(NC(=O)C(C)C)C(Cl)(Cl)Cl)n1
InChIInChI=1S/C12H16Cl3N3OS/c1-6(2)9(19)18-10(12(13,14)15)20-11-16-7(3)5-8(4)17-11/h5-6,10H,1-4H3,(H,18,19)
InChIKeyVDNPWYKNDZPTTA-UHFFFAOYSA-N
XLogP3.65
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.71
LogP ≤ 53.65
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]propanamide?
The IUPAC name of 2-methyl-N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]propanamide (CID 5040742) is 2-methyl-N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]propanamide?
The canonical SMILES for 2-methyl-N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]propanamide is Cc1cc(C)nc(SC(NC(=O)C(C)C)C(Cl)(Cl)Cl)n1.
What is the InChIKey of 2-methyl-N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]propanamide?
The InChIKey is VDNPWYKNDZPTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3N3OS/c1-6(2)9(19)18-10(12(13,14)15)20-11-16-7(3)5-8(4)17-11/h5-6,10H,1-4H3,(H,18,19).
What are the key properties of 2-methyl-N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]propanamide?
2-methyl-N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]propanamide has a molecular weight of 356.71 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2,2,2-trichloro-1-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]propanamide is sourced from PubChem (CID 5040742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).