1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one

C22H22N4O2 — CID 123237874

IUPAC1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one
SMILESCC=CC(=O)COc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1
InChIInChI=1S/C22H22N4O2/c1-3-7-19(27)15-28-20-12-10-18(11-13-20)24-21-16(2)14-23-22(26-21)25-17-8-5-4-6-9-17/h3-14H,15H2,1-2H3,(H2,23,24,25,26)
InChIKeyPUENIILHTWHTOH-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.80
Rot. Bonds8

About 1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one

1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one (PubChem CID 123237874) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one.

Molecular Properties

Compound Name1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one
PubChem CID123237874
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one
SMILESCC=CC(=O)COc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1
InChIInChI=1S/C22H22N4O2/c1-3-7-19(27)15-28-20-12-10-18(11-13-20)24-21-16(2)14-23-22(26-21)25-17-8-5-4-6-9-17/h3-14H,15H2,1-2H3,(H2,23,24,25,26)
InChIKeyPUENIILHTWHTOH-UHFFFAOYSA-N
XLogP4.80
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate
CID 44595118
carbanide;ethane;5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine;yttrium
CID 157300828
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 44594831
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 5271605
4-[4-[[4-(3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylic acid
CID 66637738
methyl 5-[(4-anilino-5-methylpyrimidin-2-yl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 155572835
N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
CID 89032991
4-N-benzyl-2-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyrimidine-2,4-diamine
CID 146184524
N-(4-ethoxyphenyl)-2-hydrazinyl-5-methylpyrimidin-4-amine
CID 80927038
N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide
CID 174897279
N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 148718366

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one?
The IUPAC name of 1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one (CID 123237874) is 1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one.
What is the SMILES notation for 1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one?
The canonical SMILES for 1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one is CC=CC(=O)COc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.
What is the InChIKey of 1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one?
The InChIKey is PUENIILHTWHTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-3-7-19(27)15-28-20-12-10-18(11-13-20)24-21-16(2)14-23-22(26-21)25-17-8-5-4-6-9-17/h3-14H,15H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one?
1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one has a molecular weight of 374.44 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one is sourced from PubChem (CID 123237874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).