tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate

C12H19BrN4O2 — CID 115619288

IUPACtert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1
InChIInChI=1S/C12H19BrN4O2/c1-12(2,3)19-11(18)15-6-4-5-14-10-16-7-9(13)8-17-10/h7-8H,4-6H2,1-3H3,(H,15,18)(H,14,16,17)
InChIKeyBVSYROXZFURFGD-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.57
Rot. Bonds5

About tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate

tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate (PubChem CID 115619288) has the molecular formula C12H19BrN4O2 and a molecular weight of 331.21 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
PubChem CID115619288
Molecular FormulaC12H19BrN4O2
Molecular Weight331.21 g/mol
Exact Mass330.07
IUPAC Nametert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1
InChIInChI=1S/C12H19BrN4O2/c1-12(2,3)19-11(18)15-6-4-5-14-10-16-7-9(13)8-17-10/h7-8H,4-6H2,1-3H3,(H,15,18)(H,14,16,17)
InChIKeyBVSYROXZFURFGD-UHFFFAOYSA-N
XLogP2.57
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(5-iodopyrimidin-2-yl)amino]propyl]carbamate
CID 104843546
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
tert-butyl N-[3-[[5-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]propyl]carbamate
CID 118429513
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate
CID 135268117
tert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate
CID 103702920
tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
CID 104626018
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridine-2-carboxylic acid
CID 114518085
tert-butyl N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]carbamate
CID 114518116
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[3-(1,2,4-thiadiazol-5-ylamino)propyl]carbamate
CID 115777406

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate (CID 115619288) is tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1.
What is the InChIKey of tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate?
The InChIKey is BVSYROXZFURFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2/c1-12(2,3)19-11(18)15-6-4-5-14-10-16-7-9(13)8-17-10/h7-8H,4-6H2,1-3H3,(H,15,18)(H,14,16,17).
What are the key properties of tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate?
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate has a molecular weight of 331.21 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate is sourced from PubChem (CID 115619288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).