methyl 5-[[4-[(3-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C26H30BClN4O4 — CID 155572786

IUPACmethyl 5-[[4-[(3-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cc(Nc2ncc(C)c(NCc3cccc(Cl)c3)n2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C26H30BClN4O4/c1-16-14-30-24(32-22(16)29-15-17-8-7-9-18(28)12-17)31-19-10-11-21(20(13-19)23(33)34-6)27-35-25(2,3)26(4,5)36-27/h7-14H,15H2,1-6H3,(H2,29,30,31,32)
InChIKeyITRKSVZIAHAOGZ-UHFFFAOYSA-N
MW508.82 g/mol
LogP4.88
Rot. Bonds7

About methyl 5-[[4-[(3-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 5-[[4-[(3-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 155572786) has the molecular formula C26H30BClN4O4 and a molecular weight of 508.82 g/mol. Its IUPAC name is methyl 5-[[4-[(3-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-[[4-[(3-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID155572786
Molecular FormulaC26H30BClN4O4
Molecular Weight508.82 g/mol
Exact Mass508.20
IUPAC Namemethyl 5-[[4-[(3-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cc(Nc2ncc(C)c(NCc3cccc(Cl)c3)n2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C26H30BClN4O4/c1-16-14-30-24(32-22(16)29-15-17-8-7-9-18(28)12-17)31-19-10-11-21(20(13-19)23(33)34-6)27-35-25(2,3)26(4,5)36-27/h7-14H,15H2,1-6H3,(H2,29,30,31,32)
InChIKeyITRKSVZIAHAOGZ-UHFFFAOYSA-N
XLogP4.88
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.82
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(4-anilino-5-methylpyrimidin-2-yl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 155572835
methyl 2-bromo-5-[[4-[(4-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]benzoate
CID 155463517
4-N-[(3-chlorophenyl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80833018
methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate
CID 114214358
methyl 4-[(3-chlorophenyl)methylamino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53131998
methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate
CID 155463519
4-N-[(4-fluorophenyl)methyl]-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 155572768
4-N-[(3-methoxyphenyl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80773950
N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 158035457
N-methyl-3-[[[5-methyl-2-[[3-(methylcarbamoyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]benzamide
CID 133349118
disodium;2-[(3-chlorophenyl)methylamino]-4-oxidopyrimidine-5-carboxylate
CID 140677685
methyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate
CID 155463506

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(3-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of methyl 5-[[4-[(3-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 155572786) is methyl 5-[[4-[(3-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for methyl 5-[[4-[(3-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for methyl 5-[[4-[(3-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1cc(Nc2ncc(C)c(NCc3cccc(Cl)c3)n2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 5-[[4-[(3-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is ITRKSVZIAHAOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BClN4O4/c1-16-14-30-24(32-22(16)29-15-17-8-7-9-18(28)12-17)31-19-10-11-21(20(13-19)23(33)34-6)27-35-25(2,3)26(4,5)36-27/h7-14H,15H2,1-6H3,(H2,29,30,31,32).
What are the key properties of methyl 5-[[4-[(3-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
methyl 5-[[4-[(3-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 508.82 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(3-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 155572786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).