tert-butyl 4-[1-[4-[[[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]amino]methyl]phenyl]propyl]piperazine-1-carboxylate

C29H43N7O4 — CID 154981586

IUPACtert-butyl 4-[1-[4-[[[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]amino]methyl]phenyl]propyl]piperazine-1-carboxylate
SMILESCCC(c1ccc(CNc2nc(NC)cc(N3C(=O)OCC3(C)C)n2)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H43N7O4/c1-8-22(34-13-15-35(16-14-34)26(37)40-28(2,3)4)21-11-9-20(10-12-21)18-31-25-32-23(30-7)17-24(33-25)36-27(38)39-19-29(36,5)6/h9-12,17,22H,8,13-16,18-19H2,1-7H3,(H2,30,31,32,33)
InChIKeyMLZGQYIIMJESRL-UHFFFAOYSA-N
MW553.71 g/mol
LogP4.87
Rot. Bonds8

About tert-butyl 4-[1-[4-[[[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]amino]methyl]phenyl]propyl]piperazine-1-carboxylate

tert-butyl 4-[1-[4-[[[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]amino]methyl]phenyl]propyl]piperazine-1-carboxylate (PubChem CID 154981586) has the molecular formula C29H43N7O4 and a molecular weight of 553.71 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-[[[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]amino]methyl]phenyl]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-[[[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]amino]methyl]phenyl]propyl]piperazine-1-carboxylate
PubChem CID154981586
Molecular FormulaC29H43N7O4
Molecular Weight553.71 g/mol
Exact Mass553.34
IUPAC Nametert-butyl 4-[1-[4-[[[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]amino]methyl]phenyl]propyl]piperazine-1-carboxylate
SMILESCCC(c1ccc(CNc2nc(NC)cc(N3C(=O)OCC3(C)C)n2)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H43N7O4/c1-8-22(34-13-15-35(16-14-34)26(37)40-28(2,3)4)21-11-9-20(10-12-21)18-31-25-32-23(30-7)17-24(33-25)36-27(38)39-19-29(36,5)6/h9-12,17,22H,8,13-16,18-19H2,1-7H3,(H2,30,31,32,33)
InChIKeyMLZGQYIIMJESRL-UHFFFAOYSA-N
XLogP4.87
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.71
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[1-[4-[[[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]amino]methyl]phenyl]propyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 154981471
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CID 175168311
tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane
CID 143935572
tert-butyl 4-[2-cyclopropyl-1-[4-[(1S)-1-[(1-methyl-2-oxo-4H-pyrido[4,3-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]ethyl]piperazine-1-carboxylate
CID 135142289
tert-butyl 4-[[4-[[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 155472964
tert-butyl 4-[(1R)-2-amino-1-(4-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 28703897
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
tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate
CID 28703969
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
tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
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
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-[[[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]amino]methyl]phenyl]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-[[[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]amino]methyl]phenyl]propyl]piperazine-1-carboxylate (CID 154981586) is tert-butyl 4-[1-[4-[[[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]amino]methyl]phenyl]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-[[[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]amino]methyl]phenyl]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-[[[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]amino]methyl]phenyl]propyl]piperazine-1-carboxylate is CCC(c1ccc(CNc2nc(NC)cc(N3C(=O)OCC3(C)C)n2)cc1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[4-[[[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]amino]methyl]phenyl]propyl]piperazine-1-carboxylate?
The InChIKey is MLZGQYIIMJESRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O4/c1-8-22(34-13-15-35(16-14-34)26(37)40-28(2,3)4)21-11-9-20(10-12-21)18-31-25-32-23(30-7)17-24(33-25)36-27(38)39-19-29(36,5)6/h9-12,17,22H,8,13-16,18-19H2,1-7H3,(H2,30,31,32,33).
What are the key properties of tert-butyl 4-[1-[4-[[[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]amino]methyl]phenyl]propyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[4-[[[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]amino]methyl]phenyl]propyl]piperazine-1-carboxylate has a molecular weight of 553.71 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-[[[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]amino]methyl]phenyl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 154981586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).