tert-butyl N-[[4-(2-chloro-5-methylpyrimidin-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-methylpyrimidine

C42H56BCl3N6O6 — CID 161443949

IUPACtert-butyl N-[[4-(2-chloro-5-methylpyrimidin-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-methylpyrimidine
SMILESCc1cc(-c2nc(Cl)ncc2C)ccc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OC(C)(C)C.Cc1cnc(Cl)nc1Cl
InChIInChI=1S/C19H30BNO4.C18H22ClN3O2.C5H4Cl2N2/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;1-11-8-13(15-12(2)9-20-16(19)22-15)6-7-14(11)10-21-17(23)24-18(3,4)5;1-3-2-8-5(7)9-4(3)6/h9-11H,12H2,1-8H3,(H,21,22);6-9H,10H2,1-5H3,(H,21,23);2H,1H3
InChIKeyVZQLMXNWIJYQCU-UHFFFAOYSA-N
MW858.12 g/mol
LogP9.85
Rot. Bonds6

About tert-butyl N-[[4-(2-chloro-5-methylpyrimidin-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-methylpyrimidine

tert-butyl N-[[4-(2-chloro-5-methylpyrimidin-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-methylpyrimidine (PubChem CID 161443949) has the molecular formula C42H56BCl3N6O6 and a molecular weight of 858.12 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-chloro-5-methylpyrimidin-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-methylpyrimidine.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-chloro-5-methylpyrimidin-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-methylpyrimidine
PubChem CID161443949
Molecular FormulaC42H56BCl3N6O6
Molecular Weight858.12 g/mol
Exact Mass856.34
IUPAC Nametert-butyl N-[[4-(2-chloro-5-methylpyrimidin-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-methylpyrimidine
SMILESCc1cc(-c2nc(Cl)ncc2C)ccc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OC(C)(C)C.Cc1cnc(Cl)nc1Cl
InChIInChI=1S/C19H30BNO4.C18H22ClN3O2.C5H4Cl2N2/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;1-11-8-13(15-12(2)9-20-16(19)22-15)6-7-14(11)10-21-17(23)24-18(3,4)5;1-3-2-8-5(7)9-4(3)6/h9-11H,12H2,1-8H3,(H,21,22);6-9H,10H2,1-5H3,(H,21,23);2H,1H3
InChIKeyVZQLMXNWIJYQCU-UHFFFAOYSA-N
XLogP9.85
TPSA146.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.12
LogP ≤ 59.85
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-chloro-5-methylpyrimidin-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-methylpyrimidine with MolForge

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Related Compounds

tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161121256
N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-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 167680367
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219171
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate
CID 130115059
5-tert-butyl-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 162725070
tert-butyl N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate
CID 68791589
tert-butyl N-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]carbamate
CID 123299559
tert-butyl N-[[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219302
benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 162725056
tert-butyl N-[[2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxyethoxy]-4-pyridinyl]methyl]carbamate
CID 174070497

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-chloro-5-methylpyrimidin-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-methylpyrimidine?
The IUPAC name of tert-butyl N-[[4-(2-chloro-5-methylpyrimidin-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-methylpyrimidine (CID 161443949) is tert-butyl N-[[4-(2-chloro-5-methylpyrimidin-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-methylpyrimidine.
What is the SMILES notation for tert-butyl N-[[4-(2-chloro-5-methylpyrimidin-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-methylpyrimidine?
The canonical SMILES for tert-butyl N-[[4-(2-chloro-5-methylpyrimidin-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-methylpyrimidine is Cc1cc(-c2nc(Cl)ncc2C)ccc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OC(C)(C)C.Cc1cnc(Cl)nc1Cl.
What is the InChIKey of tert-butyl N-[[4-(2-chloro-5-methylpyrimidin-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-methylpyrimidine?
The InChIKey is VZQLMXNWIJYQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO4.C18H22ClN3O2.C5H4Cl2N2/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;1-11-8-13(15-12(2)9-20-16(19)22-15)6-7-14(11)10-21-17(23)24-18(3,4)5;1-3-2-8-5(7)9-4(3)6/h9-11H,12H2,1-8H3,(H,21,22);6-9H,10H2,1-5H3,(H,21,23);2H,1H3.
What are the key properties of tert-butyl N-[[4-(2-chloro-5-methylpyrimidin-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-methylpyrimidine?
tert-butyl N-[[4-(2-chloro-5-methylpyrimidin-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-methylpyrimidine has a molecular weight of 858.12 g/mol, XLogP of 9.85, 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-chloro-5-methylpyrimidin-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-methylpyrimidine is sourced from PubChem (CID 161443949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).