tert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate;1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C28H37F3N8O8 — CID 175877328

IUPACtert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate;1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)C1CCN(c2cc(C(N)=O)ncn2)CC1.NC(=O)c1cc(N2CCC(C(=O)O)CC2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3.C11H14N4O3.C2HF3O2/c1-15(2,3)22-14(21)10-4-6-19(7-5-10)12-8-11(13(16)20)17-9-18-12;12-10(16)8-5-9(14-6-13-8)15-3-1-7(2-4-15)11(17)18;3-2(4,5)1(6)7/h8-10H,4-7H2,1-3H3,(H2,16,20);5-7H,1-4H2,(H2,12,16)(H,17,18);(H,6,7)
InChIKeyJGKXKHPLODDFFS-UHFFFAOYSA-N
MW670.65 g/mol
LogP1.64
Rot. Bonds6

About tert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate;1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

tert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate;1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 175877328) has the molecular formula C28H37F3N8O8 and a molecular weight of 670.65 g/mol. Its IUPAC name is tert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate;1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate;1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID175877328
Molecular FormulaC28H37F3N8O8
Molecular Weight670.65 g/mol
Exact Mass670.27
IUPAC Nametert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate;1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)C1CCN(c2cc(C(N)=O)ncn2)CC1.NC(=O)c1cc(N2CCC(C(=O)O)CC2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3.C11H14N4O3.C2HF3O2/c1-15(2,3)22-14(21)10-4-6-19(7-5-10)12-8-11(13(16)20)17-9-18-12;12-10(16)8-5-9(14-6-13-8)15-3-1-7(2-4-15)11(17)18;3-2(4,5)1(6)7/h8-10H,4-7H2,1-3H3,(H2,16,20);5-7H,1-4H2,(H2,12,16)(H,17,18);(H,6,7)
InChIKeyJGKXKHPLODDFFS-UHFFFAOYSA-N
XLogP1.64
TPSA245.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.65
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

tert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate
CID 162376577
tert-butyl 1-(6-cyanopyrimidin-4-yl)piperidine-4-carboxylate
CID 162376246
tert-butyl 1-(6-isocyanopyrimidin-4-yl)piperidine-4-carboxylate
CID 168838987
1-(6-aminopyrimidin-4-yl)piperidine-4-carboxylic acid
CID 170957533
tert-butyl 1-(5-bromopyrazin-2-yl)piperidine-4-carboxylate
CID 139550884
1-[6-(difluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 126849074
1-[6-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 169227295
ethyl 1-[6-(2-methylbutan-2-yl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 126849604
ethyl 1-(6-aminopyrimidin-4-yl)piperidine-4-carboxylate
CID 115612188
1-(6-cyanopyrimidin-4-yl)piperidine-4-carboxylic acid
CID 137333282
6-[4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 151520551
1-(6-aminopyrimidin-4-yl)piperidine-4-carboxamide
CID 78929761

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate;1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate;1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 175877328) is tert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate;1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate;1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate;1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)C1CCN(c2cc(C(N)=O)ncn2)CC1.NC(=O)c1cc(N2CCC(C(=O)O)CC2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate;1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JGKXKHPLODDFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3.C11H14N4O3.C2HF3O2/c1-15(2,3)22-14(21)10-4-6-19(7-5-10)12-8-11(13(16)20)17-9-18-12;12-10(16)8-5-9(14-6-13-8)15-3-1-7(2-4-15)11(17)18;3-2(4,5)1(6)7/h8-10H,4-7H2,1-3H3,(H2,16,20);5-7H,1-4H2,(H2,12,16)(H,17,18);(H,6,7).
What are the key properties of tert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate;1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
tert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate;1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 670.65 g/mol, XLogP of 1.64, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate;1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175877328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).