tert-butyl 4-[1-[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]propyl]piperazine-1-carboxylate

C23H31F2N5O2 — CID 154981471

IUPACtert-butyl 4-[1-[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]propyl]piperazine-1-carboxylate
SMILESCCC(c1ccc(CNc2nc(F)cc(F)n2)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H31F2N5O2/c1-5-18(29-10-12-30(13-11-29)22(31)32-23(2,3)4)17-8-6-16(7-9-17)15-26-21-27-19(24)14-20(25)28-21/h6-9,14,18H,5,10-13,15H2,1-4H3,(H,26,27,28)
InChIKeyCZZBMXYVHBRRON-UHFFFAOYSA-N
MW447.53 g/mol
LogP4.37
Rot. Bonds6

About tert-butyl 4-[1-[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]propyl]piperazine-1-carboxylate

tert-butyl 4-[1-[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]propyl]piperazine-1-carboxylate (PubChem CID 154981471) has the molecular formula C23H31F2N5O2 and a molecular weight of 447.53 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]propyl]piperazine-1-carboxylate
PubChem CID154981471
Molecular FormulaC23H31F2N5O2
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Nametert-butyl 4-[1-[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]propyl]piperazine-1-carboxylate
SMILESCCC(c1ccc(CNc2nc(F)cc(F)n2)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H31F2N5O2/c1-5-18(29-10-12-30(13-11-29)22(31)32-23(2,3)4)17-8-6-16(7-9-17)15-26-21-27-19(24)14-20(25)28-21/h6-9,14,18H,5,10-13,15H2,1-4H3,(H,26,27,28)
InChIKeyCZZBMXYVHBRRON-UHFFFAOYSA-N
XLogP4.37
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[1-[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]propyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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
tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate
CID 175168311
tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane
CID 143935572
tert-butyl 4-[(1R)-2-amino-1-(4-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 28703897
tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate
CID 28703969
tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
tert-butyl 4-[3-methoxy-1-[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]propyl]piperazine-1-carboxylate
CID 135142310
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174
tert-butyl 4-[6-[(4-fluorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylate
CID 163290519
tert-butyl 4-[2-(dipropylamino)-1-phenylethyl]piperazine-1-carboxylate
CID 58786483
tert-butyl 4-[[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 126540077
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]propyl]piperazine-1-carboxylate (CID 154981471) is tert-butyl 4-[1-[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]propyl]piperazine-1-carboxylate is CCC(c1ccc(CNc2nc(F)cc(F)n2)cc1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]propyl]piperazine-1-carboxylate?
The InChIKey is CZZBMXYVHBRRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N5O2/c1-5-18(29-10-12-30(13-11-29)22(31)32-23(2,3)4)17-8-6-16(7-9-17)15-26-21-27-19(24)14-20(25)28-21/h6-9,14,18H,5,10-13,15H2,1-4H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[1-[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]propyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]propyl]piperazine-1-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 154981471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).