tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate

C20H23FN4O3 — CID 155795254

IUPACtert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILES[2H]C1([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])N(c2ncc(C(=O)c3ccc(F)cc3)cn2)C1([2H])[2H]
InChIInChI=1S/C20H23FN4O3/c1-20(2,3)28-19(27)25-10-8-24(9-11-25)18-22-12-15(13-23-18)17(26)14-4-6-16(21)7-5-14/h4-7,12-13H,8-11H2,1-3H3/i8D2,9D2,10D2,11D2
InChIKeySTHKEIHDQVYJME-JNJBWJDISA-N
MW394.48 g/mol
LogP2.90
Rot. Bonds3

About tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 155795254) has the molecular formula C20H23FN4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID155795254
Molecular FormulaC20H23FN4O3
Molecular Weight394.48 g/mol
Exact Mass394.23
IUPAC Nametert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILES[2H]C1([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])N(c2ncc(C(=O)c3ccc(F)cc3)cn2)C1([2H])[2H]
InChIInChI=1S/C20H23FN4O3/c1-20(2,3)28-19(27)25-10-8-24(9-11-25)18-22-12-15(13-23-18)17(26)14-4-6-16(21)7-5-14/h4-7,12-13H,8-11H2,1-3H3/i8D2,9D2,10D2,11D2
InChIKeySTHKEIHDQVYJME-JNJBWJDISA-N
XLogP2.90
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-[4-Amino-5-(2-methylbenzoyl)pyrimidin-2-ylamino]piperidine-1-carboxylic Acid Ethyl Ester
CID 10045499
4-[4-Amino-5-(2-fluorobenzoyl)pyrimidin-2-ylamino]piperidine-1-carboxylic acid ethyl ester
CID 10249602
2-[4-(2-Methylbenzoyl)-1-piperazinyl]pyrimidine
CID 896524
Phenyl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2368501
2-[4-(4-Methylbenzoyl)piperazin-1-yl]pyrimidine
CID 903798
2-fluoro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 2431976
(4-Fluorophenyl)-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 2812700
1-(4-Fluorophenyl)-4-(4-(5-fluoro-2-pyrimidinyl)-1-piperazinyl)butan-1-one
CID 131695
1-Phenyl-3-(4-(pyrimidin-2-yl)piperazin-1-yl)propan-1-one
CID 10827788
[4-(4-Fluorophenyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15950502
N,N-dimethyl-4-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 3235276
4-[4-(5-Bromo-pyrimidin-2-yl)-piperazin-1-yl]-1-(4-fluoro-phenyl)-butan-1-one
CID 10001423

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 155795254) is tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate is [2H]C1([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])N(c2ncc(C(=O)c3ccc(F)cc3)cn2)C1([2H])[2H].
What is the InChIKey of tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is STHKEIHDQVYJME-JNJBWJDISA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-20(2,3)28-19(27)25-10-8-24(9-11-25)18-22-12-15(13-23-18)17(26)14-4-6-16(21)7-5-14/h4-7,12-13H,8-11H2,1-3H3/i8D2,9D2,10D2,11D2.
What are the key properties of tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155795254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).