5-(bromomethyl)-2-chloropyrimidine;tert-butyl 8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C32H47BrCl2N8O4 — CID 157465675

IUPAC5-(bromomethyl)-2-chloropyrimidine;tert-butyl 8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2.CC(C)(C)OC(=O)N1CC2CCC(C1)N2Cc1cnc(Cl)nc1.Clc1ncc(CBr)cn1
InChIInChI=1S/C16H23ClN4O2.C11H20N2O2.C5H4BrClN2/c1-16(2,3)23-15(22)20-9-12-4-5-13(10-20)21(12)8-11-6-18-14(17)19-7-11;1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8;6-1-4-2-8-5(7)9-3-4/h6-7,12-13H,4-5,8-10H2,1-3H3;8-9,12H,4-7H2,1-3H3;2-3H,1H2
InChIKeyBULGHPLUSBEJQT-UHFFFAOYSA-N
MW758.59 g/mol
LogP6.10
Rot. Bonds3

About 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate

5-(bromomethyl)-2-chloropyrimidine;tert-butyl 8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 157465675) has the molecular formula C32H47BrCl2N8O4 and a molecular weight of 758.59 g/mol. Its IUPAC name is 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Name5-(bromomethyl)-2-chloropyrimidine;tert-butyl 8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID157465675
Molecular FormulaC32H47BrCl2N8O4
Molecular Weight758.59 g/mol
Exact Mass756.23
IUPAC Name5-(bromomethyl)-2-chloropyrimidine;tert-butyl 8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2.CC(C)(C)OC(=O)N1CC2CCC(C1)N2Cc1cnc(Cl)nc1.Clc1ncc(CBr)cn1
InChIInChI=1S/C16H23ClN4O2.C11H20N2O2.C5H4BrClN2/c1-16(2,3)23-15(22)20-9-12-4-5-13(10-20)21(12)8-11-6-18-14(17)19-7-11;1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8;6-1-4-2-8-5(7)9-3-4/h6-7,12-13H,4-5,8-10H2,1-3H3;8-9,12H,4-7H2,1-3H3;2-3H,1H2
InChIKeyBULGHPLUSBEJQT-UHFFFAOYSA-N
XLogP6.10
TPSA125.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.59
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167310373
tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 168903998
tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 122507916
5-(bromomethyl)-2-chloropyrimidine;tert-butyl 3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[3-[(2-chloropyrimidin-5-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]morpholine
CID 158245382
tert-butyl (1R,5S)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 118221119
tert-butyl (1S,5R)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 118220628
tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545173
tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 98052851
tert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane
CID 159441699
tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 175662196
tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate
CID 172993569
tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 170947422

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 157465675) is 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(C1)N2.CC(C)(C)OC(=O)N1CC2CCC(C1)N2Cc1cnc(Cl)nc1.Clc1ncc(CBr)cn1.
What is the InChIKey of 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is BULGHPLUSBEJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O2.C11H20N2O2.C5H4BrClN2/c1-16(2,3)23-15(22)20-9-12-4-5-13(10-20)21(12)8-11-6-18-14(17)19-7-11;1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8;6-1-4-2-8-5(7)9-3-4/h6-7,12-13H,4-5,8-10H2,1-3H3;8-9,12H,4-7H2,1-3H3;2-3H,1H2.
What are the key properties of 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
5-(bromomethyl)-2-chloropyrimidine;tert-butyl 8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 758.59 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-chloropyrimidine;tert-butyl 8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 157465675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).