4-bromopyridin-2-amine;tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate

C42H58BBrN6O6 — CID 157316894

IUPAC4-bromopyridin-2-amine;tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
SMILESCc1cc(-c2ccnc(N)c2)ccc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OC(C)(C)C.Nc1cc(Br)ccn1
InChIInChI=1S/C19H30BNO4.C18H23N3O2.C5H5BrN2/c1-13-11-15(20-24-18(5,6)19(7,8)25-20)10-9-14(13)12-21-16(22)23-17(2,3)4;1-12-9-13(14-7-8-20-16(19)10-14)5-6-15(12)11-21-17(22)23-18(2,3)4;6-4-1-2-8-5(7)3-4/h9-11H,12H2,1-8H3,(H,21,22);5-10H,11H2,1-4H3,(H2,19,20)(H,21,22);1-3H,(H2,7,8)
InChIKeyBDRVUHRIDWZYHP-UHFFFAOYSA-N
MW833.68 g/mol
LogP8.41
Rot. Bonds6

About 4-bromopyridin-2-amine;tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate

4-bromopyridin-2-amine;tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate (PubChem CID 157316894) has the molecular formula C42H58BBrN6O6 and a molecular weight of 833.68 g/mol. Its IUPAC name is 4-bromopyridin-2-amine;tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name4-bromopyridin-2-amine;tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
PubChem CID157316894
Molecular FormulaC42H58BBrN6O6
Molecular Weight833.68 g/mol
Exact Mass832.37
IUPAC Name4-bromopyridin-2-amine;tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
SMILESCc1cc(-c2ccnc(N)c2)ccc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OC(C)(C)C.Nc1cc(Br)ccn1
InChIInChI=1S/C19H30BNO4.C18H23N3O2.C5H5BrN2/c1-13-11-15(20-24-18(5,6)19(7,8)25-20)10-9-14(13)12-21-16(22)23-17(2,3)4;1-12-9-13(14-7-8-20-16(19)10-14)5-6-15(12)11-21-17(22)23-18(2,3)4;6-4-1-2-8-5(7)3-4/h9-11H,12H2,1-8H3,(H,21,22);5-10H,11H2,1-4H3,(H2,19,20)(H,21,22);1-3H,(H2,7,8)
InChIKeyBDRVUHRIDWZYHP-UHFFFAOYSA-N
XLogP8.41
TPSA172.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.68
LogP ≤ 58.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-bromopyridin-2-amine;tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl (2S)-2-[5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]-2-cyclohexylphenyl]pyrrolidine-1-carboxylate
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tert-butyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate
CID 68388591
methyl N-[[3-(ethylcarbamoylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-8-yl]methyl]carbamate
CID 89954945
tert-butyl N-[[3-(ethylcarbamoylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-8-yl]methyl]carbamate
CID 89955027
2-methoxyethyl N-[[3-(ethylcarbamoylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-8-yl]methyl]carbamate
CID 89955218
tert-butyl N-[[3-[8-(aminomethyl)-3-(ethylcarbamoylamino)isoquinolin-5-yl]phenyl]methyl]carbamate
CID 89955405
tert-butyl N-[[4-[8-(aminomethyl)-3-(ethylcarbamoylamino)isoquinolin-5-yl]phenyl]methyl]carbamate
CID 89955461
tert-butyl N-[[3-(ethylcarbamoylamino)-5-(3-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate
CID 89955751
tert-Butyl (4-(2-aminopyridin-4-yl)-2-methylbenzyl)carbamate
CID 118139364
tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122457648
tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122457781
tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
CID 145136197

Frequently Asked Questions

What is the IUPAC name of 4-bromopyridin-2-amine;tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?
The IUPAC name of 4-bromopyridin-2-amine;tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate (CID 157316894) is 4-bromopyridin-2-amine;tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate.
What is the SMILES notation for 4-bromopyridin-2-amine;tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?
The canonical SMILES for 4-bromopyridin-2-amine;tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate is Cc1cc(-c2ccnc(N)c2)ccc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OC(C)(C)C.Nc1cc(Br)ccn1.
What is the InChIKey of 4-bromopyridin-2-amine;tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?
The InChIKey is BDRVUHRIDWZYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO4.C18H23N3O2.C5H5BrN2/c1-13-11-15(20-24-18(5,6)19(7,8)25-20)10-9-14(13)12-21-16(22)23-17(2,3)4;1-12-9-13(14-7-8-20-16(19)10-14)5-6-15(12)11-21-17(22)23-18(2,3)4;6-4-1-2-8-5(7)3-4/h9-11H,12H2,1-8H3,(H,21,22);5-10H,11H2,1-4H3,(H2,19,20)(H,21,22);1-3H,(H2,7,8).
What are the key properties of 4-bromopyridin-2-amine;tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?
4-bromopyridin-2-amine;tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate has a molecular weight of 833.68 g/mol, XLogP of 8.41, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromopyridin-2-amine;tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 157316894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).