1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-phenylpyrimidin-2-one

C27H33F3N6O — CID 10369220

IUPAC1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-phenylpyrimidin-2-one
SMILESCC(C)(C)c1nc(N2CCN(CCCCn3ccc(-c4ccccc4)nc3=O)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C27H33F3N6O/c1-26(2,3)24-32-22(27(28,29)30)19-23(33-24)35-17-15-34(16-18-35)12-7-8-13-36-14-11-21(31-25(36)37)20-9-5-4-6-10-20/h4-6,9-11,14,19H,7-8,12-13,15-18H2,1-3H3
InChIKeyYVEMSJWDFDTJQU-UHFFFAOYSA-N
MW514.60 g/mol
LogP4.62
Rot. Bonds7

About 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-phenylpyrimidin-2-one

1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-phenylpyrimidin-2-one (PubChem CID 10369220) has the molecular formula C27H33F3N6O and a molecular weight of 514.60 g/mol. Its IUPAC name is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-phenylpyrimidin-2-one.

Molecular Properties

Compound Name1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-phenylpyrimidin-2-one
PubChem CID10369220
Molecular FormulaC27H33F3N6O
Molecular Weight514.60 g/mol
Exact Mass514.27
IUPAC Name1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-phenylpyrimidin-2-one
SMILESCC(C)(C)c1nc(N2CCN(CCCCn3ccc(-c4ccccc4)nc3=O)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C27H33F3N6O/c1-26(2,3)24-32-22(27(28,29)30)19-23(33-24)35-17-15-34(16-18-35)12-7-8-13-36-14-11-21(31-25(36)37)20-9-5-4-6-10-20/h4-6,9-11,14,19H,7-8,12-13,15-18H2,1-3H3
InChIKeyYVEMSJWDFDTJQU-UHFFFAOYSA-N
XLogP4.62
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.62
H-Bond Donors ≤ 50
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]-4-phenylpyrimidin-2-one?
The IUPAC name of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-phenylpyrimidin-2-one (CID 10369220) is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-phenylpyrimidin-2-one.
What is the SMILES notation for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-phenylpyrimidin-2-one?
The canonical SMILES for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-phenylpyrimidin-2-one is CC(C)(C)c1nc(N2CCN(CCCCn3ccc(-c4ccccc4)nc3=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]-4-phenylpyrimidin-2-one?
The InChIKey is YVEMSJWDFDTJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O/c1-26(2,3)24-32-22(27(28,29)30)19-23(33-24)35-17-15-34(16-18-35)12-7-8-13-36-14-11-21(31-25(36)37)20-9-5-4-6-10-20/h4-6,9-11,14,19H,7-8,12-13,15-18H2,1-3H3.
What are the key properties of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-phenylpyrimidin-2-one?
1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-phenylpyrimidin-2-one has a molecular weight of 514.60 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 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]-4-phenylpyrimidin-2-one is sourced from PubChem (CID 10369220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).