[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate

C22H22N4O2 — CID 44595118

IUPAC[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1
InChIInChI=1S/C22H22N4O2/c1-3-7-20(27)28-15-17-10-12-19(13-11-17)24-21-16(2)14-23-22(26-21)25-18-8-5-4-6-9-18/h3-14H,15H2,1-2H3,(H2,23,24,25,26)/b7-3+
InChIKeyGPUFLOVAENLGMC-XVNBXDOJSA-N
MW374.44 g/mol
LogP4.89
Rot. Bonds7

About [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate

[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate (PubChem CID 44595118) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate.

Molecular Properties

Compound Name[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate
PubChem CID44595118
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1
InChIInChI=1S/C22H22N4O2/c1-3-7-20(27)28-15-17-10-12-19(13-11-17)24-21-16(2)14-23-22(26-21)25-18-8-5-4-6-9-18/h3-14H,15H2,1-2H3,(H2,23,24,25,26)/b7-3+
InChIKeyGPUFLOVAENLGMC-XVNBXDOJSA-N
XLogP4.89
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one
CID 123237874
carbanide;ethane;5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine;yttrium
CID 157300828
[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 158596740
[4-(phenylcarbamoyl)phenyl]methyl (E)-but-2-enoate
CID 7981070
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 5271605
N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
CID 89032991
ethyl (E)-3-(4-amino-2-anilinopyrimidin-5-yl)prop-2-enoate
CID 18375025
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 44594831
N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide
CID 174897279
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)sulfanylphenyl]prop-2-enamide;N-[3-[[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 159702453
methyl 5-[(4-anilino-5-methylpyrimidin-2-yl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 155572835

Frequently Asked Questions

What is the IUPAC name of [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate?
The IUPAC name of [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate (CID 44595118) is [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate.
What is the SMILES notation for [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate?
The canonical SMILES for [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate is C/C=C/C(=O)OCc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.
What is the InChIKey of [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate?
The InChIKey is GPUFLOVAENLGMC-XVNBXDOJSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-3-7-20(27)28-15-17-10-12-19(13-11-17)24-21-16(2)14-23-22(26-21)25-18-8-5-4-6-9-18/h3-14H,15H2,1-2H3,(H2,23,24,25,26)/b7-3+.
What are the key properties of [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate?
[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate has a molecular weight of 374.44 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate is sourced from PubChem (CID 44595118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).