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

C40H46BCl3F6N6O6 — CID 167576004

IUPACtert-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
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccnc(Cl)n2)cc1C(F)(F)F.CC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.Clc1ccnc(Cl)n1
InChIInChI=1S/C19H27BF3NO4.C17H17ClF3N3O2.C4H2Cl2N2/c1-16(2,3)26-15(25)24-11-12-8-9-13(10-14(12)19(21,22)23)20-27-17(4,5)18(6,7)28-20;1-16(2,3)26-15(25)23-9-11-5-4-10(8-12(11)17(19,20)21)13-6-7-22-14(18)24-13;5-3-1-2-7-4(6)8-3/h8-10H,11H2,1-7H3,(H,24,25);4-8H,9H2,1-3H3,(H,23,25);1-2H
InChIKeyGNRHYMOQYBAJEQ-UHFFFAOYSA-N
MW938.00 g/mol
LogP10.65
Rot. Bonds6

About 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

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 (PubChem CID 167576004) has the molecular formula C40H46BCl3F6N6O6 and a molecular weight of 938.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167576004
Molecular FormulaC40H46BCl3F6N6O6
Molecular Weight938.00 g/mol
Exact Mass936.25
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccnc(Cl)n2)cc1C(F)(F)F.CC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.Clc1ccnc(Cl)n1
InChIInChI=1S/C19H27BF3NO4.C17H17ClF3N3O2.C4H2Cl2N2/c1-16(2,3)26-15(25)24-11-12-8-9-13(10-14(12)19(21,22)23)20-27-17(4,5)18(6,7)28-20;1-16(2,3)26-15(25)23-9-11-5-4-10(8-12(11)17(19,20)21)13-6-7-22-14(18)24-13;5-3-1-2-7-4(6)8-3/h8-10H,11H2,1-7H3,(H,24,25);4-8H,9H2,1-3H3,(H,23,25);1-2H
InChIKeyGNRHYMOQYBAJEQ-UHFFFAOYSA-N
XLogP10.65
TPSA146.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.00
LogP ≤ 510.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[(2S)-2-(3,5-difluorophenyl)-2-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate
CID 71185344
tert-butyl N-[2-(3,5-difluorophenyl)-2-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate
CID 71185345
tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate
CID 118139705
tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate
CID 122534394
Tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate;2,4-dichloro-5-(trifluoromethyl)pyrimidine;molecular fluorine;hydrofluoride
CID 162189382
tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;3-methyliminoprop-1-ene-1,2-diamine
CID 167559261
tert-butyl N-[2-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]ethyl]carbamate
CID 57584301
tert-butyl N-[[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]methyl]carbamate;ethane
CID 91479017
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
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-[[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCc1ccc(-c2ccnc(Cl)n2)cc1C(F)(F)F.CC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.Clc1ccnc(Cl)n1.
What is the InChIKey of 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?
The InChIKey is GNRHYMOQYBAJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BF3NO4.C17H17ClF3N3O2.C4H2Cl2N2/c1-16(2,3)26-15(25)24-11-12-8-9-13(10-14(12)19(21,22)23)20-27-17(4,5)18(6,7)28-20;1-16(2,3)26-15(25)23-9-11-5-4-10(8-12(11)17(19,20)21)13-6-7-22-14(18)24-13;5-3-1-2-7-4(6)8-3/h8-10H,11H2,1-7H3,(H,24,25);4-8H,9H2,1-3H3,(H,23,25);1-2H.
What are the key properties of 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?
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 has a molecular weight of 938.00 g/mol, XLogP of 10.65, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167576004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).