N-[2-amino-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide

C19H22N6O3 — CID 90333510

IUPACN-[2-amino-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(OCC(=O)N2CCN(c3ncccn3)CC2)ccc1N
InChIInChI=1S/C19H22N6O3/c1-2-17(26)23-16-12-14(4-5-15(16)20)28-13-18(27)24-8-10-25(11-9-24)19-21-6-3-7-22-19/h2-7,12H,1,8-11,13,20H2,(H,23,26)
InChIKeyDROFQXSRRVBJRE-UHFFFAOYSA-N
MW382.42 g/mol
LogP0.91
Rot. Bonds6

About N-[2-amino-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide

N-[2-amino-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide (PubChem CID 90333510) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[2-amino-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-amino-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
PubChem CID90333510
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC NameN-[2-amino-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(OCC(=O)N2CCN(c3ncccn3)CC2)ccc1N
InChIInChI=1S/C19H22N6O3/c1-2-17(26)23-16-12-14(4-5-15(16)20)28-13-18(27)24-8-10-25(11-9-24)19-21-6-3-7-22-19/h2-7,12H,1,8-11,13,20H2,(H,23,26)
InChIKeyDROFQXSRRVBJRE-UHFFFAOYSA-N
XLogP0.91
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?
The IUPAC name of N-[2-amino-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide (CID 90333510) is N-[2-amino-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-amino-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-amino-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(OCC(=O)N2CCN(c3ncccn3)CC2)ccc1N.
What is the InChIKey of N-[2-amino-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?
The InChIKey is DROFQXSRRVBJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-2-17(26)23-16-12-14(4-5-15(16)20)28-13-18(27)24-8-10-25(11-9-24)19-21-6-3-7-22-19/h2-7,12H,1,8-11,13,20H2,(H,23,26).
What are the key properties of N-[2-amino-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?
N-[2-amino-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide has a molecular weight of 382.42 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 90333510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).