methyl (2S)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H26BrN5O4 — CID 126531451

IUPACmethyl (2S)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)OC(C)(C)C)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C17H26BrN5O4/c1-17(2,3)27-16(25)21-11-13(14(24)26-4)22-5-7-23(8-6-22)15-19-9-12(18)10-20-15/h9-10,13H,5-8,11H2,1-4H3,(H,21,25)/t13-/m0/s1
InChIKeyXSZWBSJLTCGUJO-ZDUSSCGKSA-N
MW444.33 g/mol
LogP1.43
Rot. Bonds5

About methyl (2S)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 126531451) has the molecular formula C17H26BrN5O4 and a molecular weight of 444.33 g/mol. Its IUPAC name is methyl (2S)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID126531451
Molecular FormulaC17H26BrN5O4
Molecular Weight444.33 g/mol
Exact Mass443.12
IUPAC Namemethyl (2S)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)OC(C)(C)C)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C17H26BrN5O4/c1-17(2,3)27-16(25)21-11-13(14(24)26-4)22-5-7-23(8-6-22)15-19-9-12(18)10-20-15/h9-10,13H,5-8,11H2,1-4H3,(H,21,25)/t13-/m0/s1
InChIKeyXSZWBSJLTCGUJO-ZDUSSCGKSA-N
XLogP1.43
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-oxo-1,4-diazepan-1-yl)propanoate
CID 86819682
2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 146223714
2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanethioamide
CID 63872814
5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
CID 157454691
ethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 135372335
tert-butyl N-(3-amino-3-oxo-2-piperazin-1-ylpropyl)carbamate
CID 102730712
tert-butyl N-[3-(5-bromo-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170833174
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
CID 115619288
4-(5-bromopyrimidin-2-yl)-N-ethylpiperazine-1-carboxamide
CID 47252261
tert-butyl N-[2-[(6-bromo-3-pyridinyl)amino]ethyl]carbamate
CID 103949623
tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
CID 164715475
methyl 2-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75525942

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 126531451) is methyl (2S)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CNC(=O)OC(C)(C)C)N1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of methyl (2S)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is XSZWBSJLTCGUJO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26BrN5O4/c1-17(2,3)27-16(25)21-11-13(14(24)26-4)22-5-7-23(8-6-22)15-19-9-12(18)10-20-15/h9-10,13H,5-8,11H2,1-4H3,(H,21,25)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 444.33 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 126531451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).