tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine

C36H40BrCl3N6O4 — CID 157252767

IUPACtert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine
SMILESCC(C)(C)OC(=O)NC1CCc2cc(-c3ccnc(Cl)n3)ccc21.CC(C)(C)OC(=O)NC1CCc2cc(Br)ccc21.Clc1ccnc(Cl)n1
InChIInChI=1S/C18H20ClN3O2.C14H18BrNO2.C4H2Cl2N2/c1-18(2,3)24-17(23)22-15-7-5-11-10-12(4-6-13(11)15)14-8-9-20-16(19)21-14;1-14(2,3)18-13(17)16-12-7-4-9-8-10(15)5-6-11(9)12;5-3-1-2-7-4(6)8-3/h4,6,8-10,15H,5,7H2,1-3H3,(H,22,23);5-6,8,12H,4,7H2,1-3H3,(H,16,17);1-2H
InChIKeyAWNJIHTUODVSFT-UHFFFAOYSA-N
MW807.02 g/mol
LogP10.05
Rot. Bonds3

About tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine

tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine (PubChem CID 157252767) has the molecular formula C36H40BrCl3N6O4 and a molecular weight of 807.02 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine
PubChem CID157252767
Molecular FormulaC36H40BrCl3N6O4
Molecular Weight807.02 g/mol
Exact Mass804.14
IUPAC Nametert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine
SMILESCC(C)(C)OC(=O)NC1CCc2cc(-c3ccnc(Cl)n3)ccc21.CC(C)(C)OC(=O)NC1CCc2cc(Br)ccc21.Clc1ccnc(Cl)n1
InChIInChI=1S/C18H20ClN3O2.C14H18BrNO2.C4H2Cl2N2/c1-18(2,3)24-17(23)22-15-7-5-11-10-12(4-6-13(11)15)14-8-9-20-16(19)21-14;1-14(2,3)18-13(17)16-12-7-4-9-8-10(15)5-6-11(9)12;5-3-1-2-7-4(6)8-3/h4,6,8-10,15H,5,7H2,1-3H3,(H,22,23);5-6,8,12H,4,7H2,1-3H3,(H,16,17);1-2H
InChIKeyAWNJIHTUODVSFT-UHFFFAOYSA-N
XLogP10.05
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.02
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine with MolForge

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Related Compounds

tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine;methane
CID 161358029
tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane
CID 144863318
5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
CID 164982080
tert-butyl N-[7-(2-chloropyrimidin-4-yl)-1-iodosulfanyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 144863370
tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 59505686
tert-butyl N-[(1R)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 139330971
tert-butyl N-[(1R)-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 139331126
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
tert-butyl N-[(1R)-6-(2-carbonochloridoylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 86596030
tert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
CID 159877152
tert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 165051742
tert-butyl N-[(2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 176982067

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine?
The IUPAC name of tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine (CID 157252767) is tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine.
What is the SMILES notation for tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine?
The canonical SMILES for tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine is CC(C)(C)OC(=O)NC1CCc2cc(-c3ccnc(Cl)n3)ccc21.CC(C)(C)OC(=O)NC1CCc2cc(Br)ccc21.Clc1ccnc(Cl)n1.
What is the InChIKey of tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine?
The InChIKey is AWNJIHTUODVSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2.C14H18BrNO2.C4H2Cl2N2/c1-18(2,3)24-17(23)22-15-7-5-11-10-12(4-6-13(11)15)14-8-9-20-16(19)21-14;1-14(2,3)18-13(17)16-12-7-4-9-8-10(15)5-6-11(9)12;5-3-1-2-7-4(6)8-3/h4,6,8-10,15H,5,7H2,1-3H3,(H,22,23);5-6,8,12H,4,7H2,1-3H3,(H,16,17);1-2H.
What are the key properties of tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine?
tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine has a molecular weight of 807.02 g/mol, XLogP of 10.05, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine is sourced from PubChem (CID 157252767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).