1-[4-amino-2-methyl-6-(trichloromethyl)pyrimidin-5-yl]ethanone

C8H8Cl3N3O — CID 3348167

IUPAC1-[4-amino-2-methyl-6-(trichloromethyl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N)nc(C)nc1C(Cl)(Cl)Cl
InChIInChI=1S/C8H8Cl3N3O/c1-3(15)5-6(8(9,10)11)13-4(2)14-7(5)12/h1-2H3,(H2,12,13,14)
InChIKeySBRSCCMHGMEDES-UHFFFAOYSA-N
MW268.53 g/mol
LogP2.40
Rot. Bonds1

About 1-[4-amino-2-methyl-6-(trichloromethyl)pyrimidin-5-yl]ethanone

1-[4-amino-2-methyl-6-(trichloromethyl)pyrimidin-5-yl]ethanone (PubChem CID 3348167) has the molecular formula C8H8Cl3N3O and a molecular weight of 268.53 g/mol. Its IUPAC name is 1-[4-amino-2-methyl-6-(trichloromethyl)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-amino-2-methyl-6-(trichloromethyl)pyrimidin-5-yl]ethanone
PubChem CID3348167
Molecular FormulaC8H8Cl3N3O
Molecular Weight268.53 g/mol
Exact Mass266.97
IUPAC Name1-[4-amino-2-methyl-6-(trichloromethyl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N)nc(C)nc1C(Cl)(Cl)Cl
InChIInChI=1S/C8H8Cl3N3O/c1-3(15)5-6(8(9,10)11)13-4(2)14-7(5)12/h1-2H3,(H2,12,13,14)
InChIKeySBRSCCMHGMEDES-UHFFFAOYSA-N
XLogP2.40
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.53
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-methyl-6-(trichloromethyl)pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-amino-2-methyl-6-(trichloromethyl)pyrimidin-5-yl]ethanone (CID 3348167) is 1-[4-amino-2-methyl-6-(trichloromethyl)pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-amino-2-methyl-6-(trichloromethyl)pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-amino-2-methyl-6-(trichloromethyl)pyrimidin-5-yl]ethanone is CC(=O)c1c(N)nc(C)nc1C(Cl)(Cl)Cl.
What is the InChIKey of 1-[4-amino-2-methyl-6-(trichloromethyl)pyrimidin-5-yl]ethanone?
The InChIKey is SBRSCCMHGMEDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl3N3O/c1-3(15)5-6(8(9,10)11)13-4(2)14-7(5)12/h1-2H3,(H2,12,13,14).
What are the key properties of 1-[4-amino-2-methyl-6-(trichloromethyl)pyrimidin-5-yl]ethanone?
1-[4-amino-2-methyl-6-(trichloromethyl)pyrimidin-5-yl]ethanone has a molecular weight of 268.53 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-methyl-6-(trichloromethyl)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 3348167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).