4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,3-dimethylpiperazine-2,6-dione

C11H10ClF3N4O2 — CID 106768016

IUPAC4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C11H10ClF3N4O2/c1-10(2)9(21)18-7(20)4-19(10)6-3-5(12)16-8(17-6)11(13,14)15/h3H,4H2,1-2H3,(H,18,20,21)
InChIKeyFFNXFPHJMVEWHY-UHFFFAOYSA-N
MW322.67 g/mol
LogP1.39
Rot. Bonds1

About 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,3-dimethylpiperazine-2,6-dione

4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,3-dimethylpiperazine-2,6-dione (PubChem CID 106768016) has the molecular formula C11H10ClF3N4O2 and a molecular weight of 322.67 g/mol. Its IUPAC name is 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,3-dimethylpiperazine-2,6-dione
PubChem CID106768016
Molecular FormulaC11H10ClF3N4O2
Molecular Weight322.67 g/mol
Exact Mass322.04
IUPAC Name4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C11H10ClF3N4O2/c1-10(2)9(21)18-7(20)4-19(10)6-3-5(12)16-8(17-6)11(13,14)15/h3H,4H2,1-2H3,(H,18,20,21)
InChIKeyFFNXFPHJMVEWHY-UHFFFAOYSA-N
XLogP1.39
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.67
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,3-dimethylpiperazine-2,6-dione (CID 106768016) is 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1c1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is FFNXFPHJMVEWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N4O2/c1-10(2)9(21)18-7(20)4-19(10)6-3-5(12)16-8(17-6)11(13,14)15/h3H,4H2,1-2H3,(H,18,20,21).
What are the key properties of 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,3-dimethylpiperazine-2,6-dione?
4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 322.67 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 106768016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).