2-[(3-oxo-8-pyrimidin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]prop-2-enamide

C20H16N4O2 — CID 162528790

IUPAC2-[(3-oxo-8-pyrimidin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]prop-2-enamide
SMILESC=C(CN1Cc2c(ccc3ccc(-c4ncccn4)cc23)C1=O)C(N)=O
InChIInChI=1S/C20H16N4O2/c1-12(18(21)25)10-24-11-17-15(20(24)26)6-5-13-3-4-14(9-16(13)17)19-22-7-2-8-23-19/h2-9H,1,10-11H2,(H2,21,25)
InChIKeyUQLLRNISIIUKHA-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.29
Rot. Bonds4

About 2-[(3-oxo-8-pyrimidin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]prop-2-enamide

2-[(3-oxo-8-pyrimidin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]prop-2-enamide (PubChem CID 162528790) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[(3-oxo-8-pyrimidin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name2-[(3-oxo-8-pyrimidin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]prop-2-enamide
PubChem CID162528790
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name2-[(3-oxo-8-pyrimidin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]prop-2-enamide
SMILESC=C(CN1Cc2c(ccc3ccc(-c4ncccn4)cc23)C1=O)C(N)=O
InChIInChI=1S/C20H16N4O2/c1-12(18(21)25)10-24-11-17-15(20(24)26)6-5-13-3-4-14(9-16(13)17)19-22-7-2-8-23-19/h2-9H,1,10-11H2,(H2,21,25)
InChIKeyUQLLRNISIIUKHA-UHFFFAOYSA-N
XLogP2.29
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(3-oxo-8-pyrimidin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]prop-2-enamide?
The IUPAC name of 2-[(3-oxo-8-pyrimidin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]prop-2-enamide (CID 162528790) is 2-[(3-oxo-8-pyrimidin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for 2-[(3-oxo-8-pyrimidin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for 2-[(3-oxo-8-pyrimidin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]prop-2-enamide is C=C(CN1Cc2c(ccc3ccc(-c4ncccn4)cc23)C1=O)C(N)=O.
What is the InChIKey of 2-[(3-oxo-8-pyrimidin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]prop-2-enamide?
The InChIKey is UQLLRNISIIUKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-12(18(21)25)10-24-11-17-15(20(24)26)6-5-13-3-4-14(9-16(13)17)19-22-7-2-8-23-19/h2-9H,1,10-11H2,(H2,21,25).
What are the key properties of 2-[(3-oxo-8-pyrimidin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]prop-2-enamide?
2-[(3-oxo-8-pyrimidin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]prop-2-enamide has a molecular weight of 344.37 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-8-pyrimidin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 162528790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).