tert-butyl N-[[4-(2-aminopyrimidin-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;4-chloropyrimidin-2-amine;methane

C41H60BClN8O6 — CID 158852396

IUPACtert-butyl N-[[4-(2-aminopyrimidin-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;4-chloropyrimidin-2-amine;methane
SMILESC.Cc1cc(-c2ccnc(N)n2)ccc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OC(C)(C)C.Nc1nccc(Cl)n1
InChIInChI=1S/C19H30BNO4.C17H22N4O2.C4H4ClN3.CH4/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;1-11-9-12(14-7-8-19-15(18)21-14)5-6-13(11)10-20-16(22)23-17(2,3)4;5-3-1-2-7-4(6)8-3;/h9-11H,12H2,1-8H3,(H,21,22);5-9H,10H2,1-4H3,(H,20,22)(H2,18,19,21);1-2H,(H2,6,7,8);1H4
InChIKeyIZPWLLRKYDUKEP-UHFFFAOYSA-N
MW807.25 g/mol
LogP7.73
Rot. Bonds6

About tert-butyl N-[[4-(2-aminopyrimidin-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;4-chloropyrimidin-2-amine;methane

tert-butyl N-[[4-(2-aminopyrimidin-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;4-chloropyrimidin-2-amine;methane (PubChem CID 158852396) has the molecular formula C41H60BClN8O6 and a molecular weight of 807.25 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-aminopyrimidin-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;4-chloropyrimidin-2-amine;methane.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-aminopyrimidin-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;4-chloropyrimidin-2-amine;methane
PubChem CID158852396
Molecular FormulaC41H60BClN8O6
Molecular Weight807.25 g/mol
Exact Mass806.44
IUPAC Nametert-butyl N-[[4-(2-aminopyrimidin-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;4-chloropyrimidin-2-amine;methane
SMILESC.Cc1cc(-c2ccnc(N)n2)ccc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OC(C)(C)C.Nc1nccc(Cl)n1
InChIInChI=1S/C19H30BNO4.C17H22N4O2.C4H4ClN3.CH4/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;1-11-9-12(14-7-8-19-15(18)21-14)5-6-13(11)10-20-16(22)23-17(2,3)4;5-3-1-2-7-4(6)8-3;/h9-11H,12H2,1-8H3,(H,21,22);5-9H,10H2,1-4H3,(H,20,22)(H2,18,19,21);1-2H,(H2,6,7,8);1H4
InChIKeyIZPWLLRKYDUKEP-UHFFFAOYSA-N
XLogP7.73
TPSA198.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.25
LogP ≤ 57.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-(2-aminopyrimidin-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;4-chloropyrimidin-2-amine;methane with MolForge

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Related Compounds

tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate
CID 118139705
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-[[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 N-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 25216606
tert-butyl N-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]carbamate
CID 25216878
tert-butyl N-[[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-3-yl]methyl]carbamate
CID 25217000
tert-butyl {(3S)-1-[4-(2-naphthyl)pyrimidin-2-yl]pyrrolidin-3-yl}carbamate
CID 25218073
tert-butyl N-[[1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]carbamate
CID 25218323
tert-butyl N-[2-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]ethyl]carbamate
CID 57584301
tert-butyl N-[1-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]ethyl]carbamate
CID 57584341
tert-butyl N-[(1R)-1-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]ethyl]carbamate
CID 57584349
tert-butyl N-[(1S)-1-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]ethyl]carbamate
CID 57584355

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-aminopyrimidin-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;4-chloropyrimidin-2-amine;methane?
The IUPAC name of tert-butyl N-[[4-(2-aminopyrimidin-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;4-chloropyrimidin-2-amine;methane (CID 158852396) is tert-butyl N-[[4-(2-aminopyrimidin-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;4-chloropyrimidin-2-amine;methane.
What is the SMILES notation for tert-butyl N-[[4-(2-aminopyrimidin-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;4-chloropyrimidin-2-amine;methane?
The canonical SMILES for tert-butyl N-[[4-(2-aminopyrimidin-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;4-chloropyrimidin-2-amine;methane is C.Cc1cc(-c2ccnc(N)n2)ccc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OC(C)(C)C.Nc1nccc(Cl)n1.
What is the InChIKey of tert-butyl N-[[4-(2-aminopyrimidin-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;4-chloropyrimidin-2-amine;methane?
The InChIKey is IZPWLLRKYDUKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO4.C17H22N4O2.C4H4ClN3.CH4/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;1-11-9-12(14-7-8-19-15(18)21-14)5-6-13(11)10-20-16(22)23-17(2,3)4;5-3-1-2-7-4(6)8-3;/h9-11H,12H2,1-8H3,(H,21,22);5-9H,10H2,1-4H3,(H,20,22)(H2,18,19,21);1-2H,(H2,6,7,8);1H4.
What are the key properties of tert-butyl N-[[4-(2-aminopyrimidin-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;4-chloropyrimidin-2-amine;methane?
tert-butyl N-[[4-(2-aminopyrimidin-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;4-chloropyrimidin-2-amine;methane has a molecular weight of 807.25 g/mol, XLogP of 7.73, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-aminopyrimidin-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;4-chloropyrimidin-2-amine;methane is sourced from PubChem (CID 158852396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).