4-[[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one

C29H24N4O3 — CID 154858474

IUPAC4-[[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one
SMILESCCc1cc(=O)[nH]c(-c2cccc(/N=C/c3c(O)n(-c4ccc(C)cc4)c(=O)c4ccccc34)c2)n1
InChIInChI=1S/C29H24N4O3/c1-3-20-16-26(34)32-27(31-20)19-7-6-8-21(15-19)30-17-25-23-9-4-5-10-24(23)28(35)33(29(25)36)22-13-11-18(2)12-14-22/h4-17,36H,3H2,1-2H3,(H,31,32,34)/b30-17+
InChIKeyGTYZTSGJUZBDTG-OCSSWDANSA-N
MW476.54 g/mol
LogP5.07
Rot. Bonds5

About 4-[[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one

4-[[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one (PubChem CID 154858474) has the molecular formula C29H24N4O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 4-[[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one
PubChem CID154858474
Molecular FormulaC29H24N4O3
Molecular Weight476.54 g/mol
Exact Mass476.18
IUPAC Name4-[[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one
SMILESCCc1cc(=O)[nH]c(-c2cccc(/N=C/c3c(O)n(-c4ccc(C)cc4)c(=O)c4ccccc34)c2)n1
InChIInChI=1S/C29H24N4O3/c1-3-20-16-26(34)32-27(31-20)19-7-6-8-21(15-19)30-17-25-23-9-4-5-10-24(23)28(35)33(29(25)36)22-13-11-18(2)12-14-22/h4-17,36H,3H2,1-2H3,(H,31,32,34)/b30-17+
InChIKeyGTYZTSGJUZBDTG-OCSSWDANSA-N
XLogP5.07
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one?
The IUPAC name of 4-[[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one (CID 154858474) is 4-[[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 4-[[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one is CCc1cc(=O)[nH]c(-c2cccc(/N=C/c3c(O)n(-c4ccc(C)cc4)c(=O)c4ccccc34)c2)n1.
What is the InChIKey of 4-[[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one?
The InChIKey is GTYZTSGJUZBDTG-OCSSWDANSA-N. The full InChI is InChI=1S/C29H24N4O3/c1-3-20-16-26(34)32-27(31-20)19-7-6-8-21(15-19)30-17-25-23-9-4-5-10-24(23)28(35)33(29(25)36)22-13-11-18(2)12-14-22/h4-17,36H,3H2,1-2H3,(H,31,32,34)/b30-17+.
What are the key properties of 4-[[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one?
4-[[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one has a molecular weight of 476.54 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 154858474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).