tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;4,6-dichloropyrimidine

C44H56BCl3N6O6 — CID 157382681

IUPACtert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;4,6-dichloropyrimidine
SMILESCC(C)(C)OC(=O)NC1CCCc2cc(-c3cc(Cl)ncn3)ccc21.CC(C)(C)OC(=O)NC1CCCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Clc1cc(Cl)ncn1
InChIInChI=1S/C21H32BNO4.C19H22ClN3O2.C4H2Cl2N2/c1-19(2,3)25-18(24)23-17-10-8-9-14-13-15(11-12-16(14)17)22-26-20(4,5)21(6,7)27-22;1-19(2,3)25-18(24)23-15-6-4-5-12-9-13(7-8-14(12)15)16-10-17(20)22-11-21-16;5-3-1-4(6)8-2-7-3/h11-13,17H,8-10H2,1-7H3,(H,23,24);7-11,15H,4-6H2,1-3H3,(H,23,24);1-2H
InChIKeyBLBKNSDEXWBRFF-UHFFFAOYSA-N
MW882.14 g/mol
LogP10.37
Rot. Bonds4

About tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;4,6-dichloropyrimidine

tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;4,6-dichloropyrimidine (PubChem CID 157382681) has the molecular formula C44H56BCl3N6O6 and a molecular weight of 882.14 g/mol. Its IUPAC name is tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;4,6-dichloropyrimidine.

Molecular Properties

Compound Nametert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;4,6-dichloropyrimidine
PubChem CID157382681
Molecular FormulaC44H56BCl3N6O6
Molecular Weight882.14 g/mol
Exact Mass880.34
IUPAC Nametert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;4,6-dichloropyrimidine
SMILESCC(C)(C)OC(=O)NC1CCCc2cc(-c3cc(Cl)ncn3)ccc21.CC(C)(C)OC(=O)NC1CCCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Clc1cc(Cl)ncn1
InChIInChI=1S/C21H32BNO4.C19H22ClN3O2.C4H2Cl2N2/c1-19(2,3)25-18(24)23-17-10-8-9-14-13-15(11-12-16(14)17)22-26-20(4,5)21(6,7)27-22;1-19(2,3)25-18(24)23-15-6-4-5-12-9-13(7-8-14(12)15)16-10-17(20)22-11-21-16;5-3-1-4(6)8-2-7-3/h11-13,17H,8-10H2,1-7H3,(H,23,24);7-11,15H,4-6H2,1-3H3,(H,23,24);1-2H
InChIKeyBLBKNSDEXWBRFF-UHFFFAOYSA-N
XLogP10.37
TPSA146.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.14
LogP ≤ 510.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;4,6-dichloropyrimidine with MolForge

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Related Compounds

tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate;2,4-dichloropyrimidine
CID 167576004
Tert-butyl 4-[[6-(2-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate
CID 59489707
Tert-butyl 4-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]piperidine-1-carboxylate
CID 59489800
tert-Butyl 4-(6-chloropyrimidin-4-yl)-2-methylbenzylcarbamate
CID 92042987
Tert-butyl 4-((6-(bis(4-chlorophenyl)methyl)quinazolin-4-yl)amino)piperidine-1-carboxylate
CID 118916174
Tert-butyl (6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 122646758
tert-butyl N-[3-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 150535280
tert-butyl N-[[4-(4-naphthalen-2-ylpyrimidin-2-yl)cyclohexyl]methyl]carbamate
CID 157204723
tert-butyl N-[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate;dichloromethane;(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-amine
CID 157332796
tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine
CID 157383062
tert-butyl N-(3-aminophenyl)carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]benzene-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;methane
CID 157652652
tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,4-dichloro-5-fluoropyrimidine
CID 157675667

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;4,6-dichloropyrimidine?
The IUPAC name of tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;4,6-dichloropyrimidine (CID 157382681) is tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;4,6-dichloropyrimidine.
What is the SMILES notation for tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;4,6-dichloropyrimidine?
The canonical SMILES for tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;4,6-dichloropyrimidine is CC(C)(C)OC(=O)NC1CCCc2cc(-c3cc(Cl)ncn3)ccc21.CC(C)(C)OC(=O)NC1CCCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Clc1cc(Cl)ncn1.
What is the InChIKey of tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;4,6-dichloropyrimidine?
The InChIKey is BLBKNSDEXWBRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BNO4.C19H22ClN3O2.C4H2Cl2N2/c1-19(2,3)25-18(24)23-17-10-8-9-14-13-15(11-12-16(14)17)22-26-20(4,5)21(6,7)27-22;1-19(2,3)25-18(24)23-15-6-4-5-12-9-13(7-8-14(12)15)16-10-17(20)22-11-21-16;5-3-1-4(6)8-2-7-3/h11-13,17H,8-10H2,1-7H3,(H,23,24);7-11,15H,4-6H2,1-3H3,(H,23,24);1-2H.
What are the key properties of tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;4,6-dichloropyrimidine?
tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;4,6-dichloropyrimidine has a molecular weight of 882.14 g/mol, XLogP of 10.37, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;4,6-dichloropyrimidine is sourced from PubChem (CID 157382681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).