1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-fluoropyrimidine-2,4-dione

C21H28F4N6O2 — CID 10390058

IUPAC1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-fluoropyrimidine-2,4-dione
SMILESCC(C)(C)c1nc(N2CCN(CCCCn3cc(F)c(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H28F4N6O2/c1-20(2,3)18-26-15(21(23,24)25)12-16(27-18)30-10-8-29(9-11-30)6-4-5-7-31-13-14(22)17(32)28-19(31)33/h12-13H,4-11H2,1-3H3,(H,28,32,33)
InChIKeyIVJLEPPEOLFVAV-UHFFFAOYSA-N
MW472.49 g/mol
LogP2.38
Rot. Bonds6

About 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-fluoropyrimidine-2,4-dione

1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-fluoropyrimidine-2,4-dione (PubChem CID 10390058) has the molecular formula C21H28F4N6O2 and a molecular weight of 472.49 g/mol. Its IUPAC name is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-fluoropyrimidine-2,4-dione
PubChem CID10390058
Molecular FormulaC21H28F4N6O2
Molecular Weight472.49 g/mol
Exact Mass472.22
IUPAC Name1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-fluoropyrimidine-2,4-dione
SMILESCC(C)(C)c1nc(N2CCN(CCCCn3cc(F)c(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H28F4N6O2/c1-20(2,3)18-26-15(21(23,24)25)12-16(27-18)30-10-8-29(9-11-30)6-4-5-7-31-13-14(22)17(32)28-19(31)33/h12-13H,4-11H2,1-3H3,(H,28,32,33)
InChIKeyIVJLEPPEOLFVAV-UHFFFAOYSA-N
XLogP2.38
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]butyl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-fluoropyrimidine-2,4-dione (CID 10390058) is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-fluoropyrimidine-2,4-dione is CC(C)(C)c1nc(N2CCN(CCCCn3cc(F)c(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is IVJLEPPEOLFVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F4N6O2/c1-20(2,3)18-26-15(21(23,24)25)12-16(27-18)30-10-8-29(9-11-30)6-4-5-7-31-13-14(22)17(32)28-19(31)33/h12-13H,4-11H2,1-3H3,(H,28,32,33).
What are the key properties of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-fluoropyrimidine-2,4-dione?
1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 472.49 g/mol, XLogP of 2.38, 6 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]butyl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 10390058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).