1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione

C22H29F3N6O2 — CID 67374052

IUPAC1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione
SMILESCC(=CCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C22H29F3N6O2/c1-15(14-31-8-6-18(32)28-20(31)33)5-7-29-9-11-30(12-10-29)17-13-16(22(23,24)25)26-19(27-17)21(2,3)4/h5-6,8,13H,7,9-12,14H2,1-4H3,(H,28,32,33)
InChIKeyZZXNVAIXSKMRFI-UHFFFAOYSA-N
MW466.51 g/mol
LogP2.41
Rot. Bonds5

About 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione

1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione (PubChem CID 67374052) has the molecular formula C22H29F3N6O2 and a molecular weight of 466.51 g/mol. Its IUPAC name is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione
PubChem CID67374052
Molecular FormulaC22H29F3N6O2
Molecular Weight466.51 g/mol
Exact Mass466.23
IUPAC Name1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione
SMILESCC(=CCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C22H29F3N6O2/c1-15(14-31-8-6-18(32)28-20(31)33)5-7-29-9-11-30(12-10-29)17-13-16(22(23,24)25)26-19(27-17)21(2,3)4/h5-6,8,13H,7,9-12,14H2,1-4H3,(H,28,32,33)
InChIKeyZZXNVAIXSKMRFI-UHFFFAOYSA-N
XLogP2.41
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione (CID 67374052) is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione is CC(=CCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1)Cn1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione?
The InChIKey is ZZXNVAIXSKMRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O2/c1-15(14-31-8-6-18(32)28-20(31)33)5-7-29-9-11-30(12-10-29)17-13-16(22(23,24)25)26-19(27-17)21(2,3)4/h5-6,8,13H,7,9-12,14H2,1-4H3,(H,28,32,33).
What are the key properties of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione?
1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione has a molecular weight of 466.51 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]pyrimidine-2,4-dione is sourced from PubChem (CID 67374052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).