[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate

C22H22N4O2 — CID 44594261

IUPAC[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1
InChIInChI=1S/C22H22N4O2/c1-3-8-20(27)28-15-17-9-7-12-19(13-17)24-21-16(2)14-23-22(26-21)25-18-10-5-4-6-11-18/h3-14H,15H2,1-2H3,(H2,23,24,25,26)/b8-3+
InChIKeyQKZGEULCBCCZIK-FPYGCLRLSA-N
MW374.44 g/mol
LogP4.89
Rot. Bonds7

About [3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate

[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate (PubChem CID 44594261) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is [3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate.

Molecular Properties

Compound Name[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate
PubChem CID44594261
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1
InChIInChI=1S/C22H22N4O2/c1-3-8-20(27)28-15-17-9-7-12-19(13-17)24-21-16(2)14-23-22(26-21)25-18-10-5-4-6-11-18/h3-14H,15H2,1-2H3,(H2,23,24,25,26)/b8-3+
InChIKeyQKZGEULCBCCZIK-FPYGCLRLSA-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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Frequently Asked Questions

What is the IUPAC name of [3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate?
The IUPAC name of [3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate (CID 44594261) is [3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate.
What is the SMILES notation for [3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate?
The canonical SMILES for [3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate is C/C=C/C(=O)OCc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.
What is the InChIKey of [3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate?
The InChIKey is QKZGEULCBCCZIK-FPYGCLRLSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-3-8-20(27)28-15-17-9-7-12-19(13-17)24-21-16(2)14-23-22(26-21)25-18-10-5-4-6-11-18/h3-14H,15H2,1-2H3,(H2,23,24,25,26)/b8-3+.
What are the key properties of [3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate?
[3-[(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 [3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate is sourced from PubChem (CID 44594261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).