tert-butyl 4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate

C22H27FN4O3 — CID 118023329

IUPACtert-butyl 4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESC=C(c1ccc(F)cc1)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2CO)nc1
InChIInChI=1S/C22H27FN4O3/c1-15(16-5-7-18(23)8-6-16)17-11-24-20(25-12-17)27-10-9-26(13-19(27)14-28)21(29)30-22(2,3)4/h5-8,11-12,19,28H,1,9-10,13-14H2,2-4H3
InChIKeyPZAJFSCPONRKJG-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.10
Rot. Bonds4

About tert-butyl 4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl 4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 118023329) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is tert-butyl 4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID118023329
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Nametert-butyl 4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESC=C(c1ccc(F)cc1)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2CO)nc1
InChIInChI=1S/C22H27FN4O3/c1-15(16-5-7-18(23)8-6-16)17-11-24-20(25-12-17)27-10-9-26(13-19(27)14-28)21(29)30-22(2,3)4/h5-8,11-12,19,28H,1,9-10,13-14H2,2-4H3
InChIKeyPZAJFSCPONRKJG-UHFFFAOYSA-N
XLogP3.10
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171587811
tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 175981019
tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
CID 129053905
tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 169207570
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
tert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate
CID 166525697
tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate
CID 175111260
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl (3R)-4-(3-bromo-4-cyano-5-nitro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171095296
4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate
CID 89313286
tert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170568065
tert-butyl 4-[5-[(4-bromo-2-fluorophenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 67037362

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate (CID 118023329) is tert-butyl 4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate is C=C(c1ccc(F)cc1)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2CO)nc1.
What is the InChIKey of tert-butyl 4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is PZAJFSCPONRKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-15(16-5-7-18(23)8-6-16)17-11-24-20(25-12-17)27-10-9-26(13-19(27)14-28)21(29)30-22(2,3)4/h5-8,11-12,19,28H,1,9-10,13-14H2,2-4H3.
What are the key properties of tert-butyl 4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl 4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 118023329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).