1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione

C23H31F3N6O2 — CID 10096689

IUPAC1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione
SMILESC/C(=C\CN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C23H31F3N6O2/c1-15(13-32-14-16(2)19(33)29-21(32)34)6-7-30-8-10-31(11-9-30)18-12-17(23(24,25)26)27-20(28-18)22(3,4)5/h6,12,14H,7-11,13H2,1-5H3,(H,29,33,34)/b15-6+
InChIKeyOIMMZWSIEHERIL-GIDUJCDVSA-N
MW480.54 g/mol
LogP2.72
Rot. Bonds5

About 1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione

1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione (PubChem CID 10096689) has the molecular formula C23H31F3N6O2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione
PubChem CID10096689
Molecular FormulaC23H31F3N6O2
Molecular Weight480.54 g/mol
Exact Mass480.25
IUPAC Name1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione
SMILESC/C(=C\CN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C23H31F3N6O2/c1-15(13-32-14-16(2)19(33)29-21(32)34)6-7-30-8-10-31(11-9-30)18-12-17(23(24,25)26)27-20(28-18)22(3,4)5/h6,12,14H,7-11,13H2,1-5H3,(H,29,33,34)/b15-6+
InChIKeyOIMMZWSIEHERIL-GIDUJCDVSA-N
XLogP2.72
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.72
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-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione (CID 10096689) is 1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione is C/C(=C\CN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1)Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is OIMMZWSIEHERIL-GIDUJCDVSA-N. The full InChI is InChI=1S/C23H31F3N6O2/c1-15(13-32-14-16(2)19(33)29-21(32)34)6-7-30-8-10-31(11-9-30)18-12-17(23(24,25)26)27-20(28-18)22(3,4)5/h6,12,14H,7-11,13H2,1-5H3,(H,29,33,34)/b15-6+.
What are the key properties of 1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione?
1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 480.54 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10096689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).