tert-butyl 4-[4-(aminomethylideneamino)-5-bromopyrimidin-2-yl]piperazine-1-carboxylate

C14H21BrN6O2 — CID 122502392

IUPACtert-butyl 4-[4-(aminomethylideneamino)-5-bromopyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(Br)c(/N=C/N)n2)CC1
InChIInChI=1S/C14H21BrN6O2/c1-14(2,3)23-13(22)21-6-4-20(5-7-21)12-17-8-10(15)11(19-12)18-9-16/h8-9H,4-7H2,1-3H3,(H2,16,17,18,19)
InChIKeyPOSIFEFEHBLCIN-UHFFFAOYSA-N
MW385.27 g/mol
LogP1.91
Rot. Bonds2

About tert-butyl 4-[4-(aminomethylideneamino)-5-bromopyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(aminomethylideneamino)-5-bromopyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 122502392) has the molecular formula C14H21BrN6O2 and a molecular weight of 385.27 g/mol. Its IUPAC name is tert-butyl 4-[4-(aminomethylideneamino)-5-bromopyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(aminomethylideneamino)-5-bromopyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID122502392
Molecular FormulaC14H21BrN6O2
Molecular Weight385.27 g/mol
Exact Mass384.09
IUPAC Nametert-butyl 4-[4-(aminomethylideneamino)-5-bromopyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(Br)c(/N=C/N)n2)CC1
InChIInChI=1S/C14H21BrN6O2/c1-14(2,3)23-13(22)21-6-4-20(5-7-21)12-17-8-10(15)11(19-12)18-9-16/h8-9H,4-7H2,1-3H3,(H2,16,17,18,19)
InChIKeyPOSIFEFEHBLCIN-UHFFFAOYSA-N
XLogP1.91
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-(aminomethylideneamino)-5-bromopyrimidin-2-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
CID 157454691
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184
tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 114518320
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
tert-butyl 4-(3-amino-5-bromo-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103518554
tert-butyl 4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxylate
CID 11992996
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 103726594
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(aminomethylideneamino)-5-bromopyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(aminomethylideneamino)-5-bromopyrimidin-2-yl]piperazine-1-carboxylate (CID 122502392) is tert-butyl 4-[4-(aminomethylideneamino)-5-bromopyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(aminomethylideneamino)-5-bromopyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(aminomethylideneamino)-5-bromopyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(Br)c(/N=C/N)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-(aminomethylideneamino)-5-bromopyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is POSIFEFEHBLCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN6O2/c1-14(2,3)23-13(22)21-6-4-20(5-7-21)12-17-8-10(15)11(19-12)18-9-16/h8-9H,4-7H2,1-3H3,(H2,16,17,18,19).
What are the key properties of tert-butyl 4-[4-(aminomethylideneamino)-5-bromopyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(aminomethylideneamino)-5-bromopyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 385.27 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(aminomethylideneamino)-5-bromopyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122502392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).