10-(4-hydroxyphenyl)-2,4-dioxo-3-phenylpyrimido[4,5-b]quinoline-8-carbonitrile

C24H14N4O3 — CID 139368894

IUPAC10-(4-hydroxyphenyl)-2,4-dioxo-3-phenylpyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)n(-c4ccccc4)c(=O)nc-3n(-c3ccc(O)cc3)c2c1
InChIInChI=1S/C24H14N4O3/c25-14-15-6-7-16-13-20-22(27(21(16)12-15)18-8-10-19(29)11-9-18)26-24(31)28(23(20)30)17-4-2-1-3-5-17/h1-13,29H
InChIKeyXWCDULWMJXLKHR-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.22
Rot. Bonds2

About 10-(4-hydroxyphenyl)-2,4-dioxo-3-phenylpyrimido[4,5-b]quinoline-8-carbonitrile

10-(4-hydroxyphenyl)-2,4-dioxo-3-phenylpyrimido[4,5-b]quinoline-8-carbonitrile (PubChem CID 139368894) has the molecular formula C24H14N4O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is 10-(4-hydroxyphenyl)-2,4-dioxo-3-phenylpyrimido[4,5-b]quinoline-8-carbonitrile.

Molecular Properties

Compound Name10-(4-hydroxyphenyl)-2,4-dioxo-3-phenylpyrimido[4,5-b]quinoline-8-carbonitrile
PubChem CID139368894
Molecular FormulaC24H14N4O3
Molecular Weight406.40 g/mol
Exact Mass406.11
IUPAC Name10-(4-hydroxyphenyl)-2,4-dioxo-3-phenylpyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)n(-c4ccccc4)c(=O)nc-3n(-c3ccc(O)cc3)c2c1
InChIInChI=1S/C24H14N4O3/c25-14-15-6-7-16-13-20-22(27(21(16)12-15)18-8-10-19(29)11-9-18)26-24(31)28(23(20)30)17-4-2-1-3-5-17/h1-13,29H
InChIKeyXWCDULWMJXLKHR-UHFFFAOYSA-N
XLogP3.22
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(4-hydroxyphenyl)-2,4-dioxo-3-phenylpyrimido[4,5-b]quinoline-8-carbonitrile?
The IUPAC name of 10-(4-hydroxyphenyl)-2,4-dioxo-3-phenylpyrimido[4,5-b]quinoline-8-carbonitrile (CID 139368894) is 10-(4-hydroxyphenyl)-2,4-dioxo-3-phenylpyrimido[4,5-b]quinoline-8-carbonitrile.
What is the SMILES notation for 10-(4-hydroxyphenyl)-2,4-dioxo-3-phenylpyrimido[4,5-b]quinoline-8-carbonitrile?
The canonical SMILES for 10-(4-hydroxyphenyl)-2,4-dioxo-3-phenylpyrimido[4,5-b]quinoline-8-carbonitrile is N#Cc1ccc2cc3c(=O)n(-c4ccccc4)c(=O)nc-3n(-c3ccc(O)cc3)c2c1.
What is the InChIKey of 10-(4-hydroxyphenyl)-2,4-dioxo-3-phenylpyrimido[4,5-b]quinoline-8-carbonitrile?
The InChIKey is XWCDULWMJXLKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N4O3/c25-14-15-6-7-16-13-20-22(27(21(16)12-15)18-8-10-19(29)11-9-18)26-24(31)28(23(20)30)17-4-2-1-3-5-17/h1-13,29H.
What are the key properties of 10-(4-hydroxyphenyl)-2,4-dioxo-3-phenylpyrimido[4,5-b]quinoline-8-carbonitrile?
10-(4-hydroxyphenyl)-2,4-dioxo-3-phenylpyrimido[4,5-b]quinoline-8-carbonitrile has a molecular weight of 406.40 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-hydroxyphenyl)-2,4-dioxo-3-phenylpyrimido[4,5-b]quinoline-8-carbonitrile is sourced from PubChem (CID 139368894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).