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'}

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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).