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

C25H29BN4O4 — CID 155572835

IUPACmethyl 5-[(4-anilino-5-methylpyrimidin-2-yl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cc(Nc2ncc(C)c(Nc3ccccc3)n2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H29BN4O4/c1-16-15-27-23(30-21(16)28-17-10-8-7-9-11-17)29-18-12-13-20(19(14-18)22(31)32-6)26-33-24(2,3)25(4,5)34-26/h7-15H,1-6H3,(H2,27,28,29,30)
InChIKeyGDNNOSJGSBVIIK-UHFFFAOYSA-N
MW460.34 g/mol
LogP4.36
Rot. Bonds6

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

methyl 5-[(4-anilino-5-methylpyrimidin-2-yl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 155572835) has the molecular formula C25H29BN4O4 and a molecular weight of 460.34 g/mol. Its IUPAC name is methyl 5-[(4-anilino-5-methylpyrimidin-2-yl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-[(4-anilino-5-methylpyrimidin-2-yl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID155572835
Molecular FormulaC25H29BN4O4
Molecular Weight460.34 g/mol
Exact Mass460.23
IUPAC Namemethyl 5-[(4-anilino-5-methylpyrimidin-2-yl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cc(Nc2ncc(C)c(Nc3ccccc3)n2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H29BN4O4/c1-16-15-27-23(30-21(16)28-17-10-8-7-9-11-17)29-18-12-13-20(19(14-18)22(31)32-6)26-33-24(2,3)25(4,5)34-26/h7-15H,1-6H3,(H2,27,28,29,30)
InChIKeyGDNNOSJGSBVIIK-UHFFFAOYSA-N
XLogP4.36
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 54.36
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-[(3-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 155572786
2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 155572683
carbanide;ethane;5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine;yttrium
CID 157300828
1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one
CID 123237874
methyl 4-[[4-anilino-5-(methylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 143285064
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 44594831
methyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate
CID 155463506
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
methyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 66713546
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 5271605
2,3-dimethylbenzoic acid;methyl 2,3-dimethyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 66713497
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-anilino-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-anilino-5-methylpyrimidin-2-yl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 155572835) is methyl 5-[(4-anilino-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-anilino-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-anilino-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(Nc3ccccc3)n2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 5-[(4-anilino-5-methylpyrimidin-2-yl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is GDNNOSJGSBVIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BN4O4/c1-16-15-27-23(30-21(16)28-17-10-8-7-9-11-17)29-18-12-13-20(19(14-18)22(31)32-6)26-33-24(2,3)25(4,5)34-26/h7-15H,1-6H3,(H2,27,28,29,30).
What are the key properties of methyl 5-[(4-anilino-5-methylpyrimidin-2-yl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
methyl 5-[(4-anilino-5-methylpyrimidin-2-yl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 460.34 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-anilino-5-methylpyrimidin-2-yl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 155572835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).