1-acetyl-2,4-dichloro-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one

C12H18Cl2N2O2 — CID 69199789

IUPAC1-acetyl-2,4-dichloro-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one
SMILESCC(=O)N1C(Cl)C(C)(C)C(Cl)N2C(=O)CCC12C
InChIInChI=1S/C12H18Cl2N2O2/c1-7(17)15-9(13)11(2,3)10(14)16-8(18)5-6-12(15,16)4/h9-10H,5-6H2,1-4H3
InChIKeyRCOVLJPMUTUXPZ-UHFFFAOYSA-N
MW293.19 g/mol
LogP2.34
Rot. Bonds

About 1-acetyl-2,4-dichloro-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one

1-acetyl-2,4-dichloro-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one (PubChem CID 69199789) has the molecular formula C12H18Cl2N2O2 and a molecular weight of 293.19 g/mol. Its IUPAC name is 1-acetyl-2,4-dichloro-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one.

Molecular Properties

Compound Name1-acetyl-2,4-dichloro-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one
PubChem CID69199789
Molecular FormulaC12H18Cl2N2O2
Molecular Weight293.19 g/mol
Exact Mass292.07
IUPAC Name1-acetyl-2,4-dichloro-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one
SMILESCC(=O)N1C(Cl)C(C)(C)C(Cl)N2C(=O)CCC12C
InChIInChI=1S/C12H18Cl2N2O2/c1-7(17)15-9(13)11(2,3)10(14)16-8(18)5-6-12(15,16)4/h9-10H,5-6H2,1-4H3
InChIKeyRCOVLJPMUTUXPZ-UHFFFAOYSA-N
XLogP2.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2,4-dichloro-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one?
The IUPAC name of 1-acetyl-2,4-dichloro-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one (CID 69199789) is 1-acetyl-2,4-dichloro-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one.
What is the SMILES notation for 1-acetyl-2,4-dichloro-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one?
The canonical SMILES for 1-acetyl-2,4-dichloro-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one is CC(=O)N1C(Cl)C(C)(C)C(Cl)N2C(=O)CCC12C.
What is the InChIKey of 1-acetyl-2,4-dichloro-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one?
The InChIKey is RCOVLJPMUTUXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N2O2/c1-7(17)15-9(13)11(2,3)10(14)16-8(18)5-6-12(15,16)4/h9-10H,5-6H2,1-4H3.
What are the key properties of 1-acetyl-2,4-dichloro-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one?
1-acetyl-2,4-dichloro-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one has a molecular weight of 293.19 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2,4-dichloro-3,3,8a-trimethyl-2,4,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-6-one is sourced from PubChem (CID 69199789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).