tert-butyl 2,2-dimethyl-4-[[4-[1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate

C27H38N6O4 — CID 130285327

IUPACtert-butyl 2,2-dimethyl-4-[[4-[1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(Nc1nccc(N2CCOC2=O)n1)c1ccc(CN2CCN(C(=O)OC(C)(C)C)C(C)(C)C2)cc1
InChIInChI=1S/C27H38N6O4/c1-19(29-23-28-12-11-22(30-23)32-15-16-36-24(32)34)21-9-7-20(8-10-21)17-31-13-14-33(27(5,6)18-31)25(35)37-26(2,3)4/h7-12,19H,13-18H2,1-6H3,(H,28,29,30)
InChIKeyNURCYBITQJHRFK-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.44
Rot. Bonds6

About tert-butyl 2,2-dimethyl-4-[[4-[1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 2,2-dimethyl-4-[[4-[1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 130285327) has the molecular formula C27H38N6O4 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-[[4-[1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4-[[4-[1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID130285327
Molecular FormulaC27H38N6O4
Molecular Weight510.64 g/mol
Exact Mass510.30
IUPAC Nametert-butyl 2,2-dimethyl-4-[[4-[1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(Nc1nccc(N2CCOC2=O)n1)c1ccc(CN2CCN(C(=O)OC(C)(C)C)C(C)(C)C2)cc1
InChIInChI=1S/C27H38N6O4/c1-19(29-23-28-12-11-22(30-23)32-15-16-36-24(32)34)21-9-7-20(8-10-21)17-31-13-14-33(27(5,6)18-31)25(35)37-26(2,3)4/h7-12,19H,13-18H2,1-6H3,(H,28,29,30)
InChIKeyNURCYBITQJHRFK-UHFFFAOYSA-N
XLogP4.44
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2,2-dimethyl-4-[[4-[1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[2-[[(1S)-1-(4-tert-butylphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130285288
tert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 139526521
3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130284682
4-[1-[4-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]propyl]piperazine-1-carboxylic acid
CID 139507676
tert-butyl 3-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-3,8-diazabicyclo[4.2.0]octane-8-carboxylate
CID 86730210
4,4-dimethyl-3-[2-[1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 139507696
3-[2-[1-[4-(2-methyl-4-pyridinyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130285433
5,5-dimethyl-3-[2-[1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 123198915
tert-butyl 4-[[4-[1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 126540328
3-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479611
4-[[4-[(1S)-1-[[4-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 139507625
3-[2-[[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130285255

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-4-[[4-[1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-4-[[4-[1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate (CID 130285327) is tert-butyl 2,2-dimethyl-4-[[4-[1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4-[[4-[1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-4-[[4-[1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate is CC(Nc1nccc(N2CCOC2=O)n1)c1ccc(CN2CCN(C(=O)OC(C)(C)C)C(C)(C)C2)cc1.
What is the InChIKey of tert-butyl 2,2-dimethyl-4-[[4-[1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is NURCYBITQJHRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O4/c1-19(29-23-28-12-11-22(30-23)32-15-16-36-24(32)34)21-9-7-20(8-10-21)17-31-13-14-33(27(5,6)18-31)25(35)37-26(2,3)4/h7-12,19H,13-18H2,1-6H3,(H,28,29,30).
What are the key properties of tert-butyl 2,2-dimethyl-4-[[4-[1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 2,2-dimethyl-4-[[4-[1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 510.64 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-4-[[4-[1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 130285327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).