2,4-dioxo-10-(4-phenoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile

C24H14N4O3 — CID 139368930

IUPAC2,4-dioxo-10-(4-phenoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(Oc4ccccc4)cc3)c2c1
InChIInChI=1S/C24H14N4O3/c25-14-15-6-7-16-13-20-22(26-24(30)27-23(20)29)28(21(16)12-15)17-8-10-19(11-9-17)31-18-4-2-1-3-5-18/h1-13H,(H,27,29,30)
InChIKeyMTQCQYWXPPJMQL-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.84
Rot. Bonds3

About 2,4-dioxo-10-(4-phenoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile

2,4-dioxo-10-(4-phenoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile (PubChem CID 139368930) has the molecular formula C24H14N4O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is 2,4-dioxo-10-(4-phenoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile.

Molecular Properties

Compound Name2,4-dioxo-10-(4-phenoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile
PubChem CID139368930
Molecular FormulaC24H14N4O3
Molecular Weight406.40 g/mol
Exact Mass406.11
IUPAC Name2,4-dioxo-10-(4-phenoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(Oc4ccccc4)cc3)c2c1
InChIInChI=1S/C24H14N4O3/c25-14-15-6-7-16-13-20-22(26-24(30)27-23(20)29)28(21(16)12-15)17-8-10-19(11-9-17)31-18-4-2-1-3-5-18/h1-13H,(H,27,29,30)
InChIKeyMTQCQYWXPPJMQL-UHFFFAOYSA-N
XLogP3.84
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2,4-dioxo-10-(4-phenoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile?
The IUPAC name of 2,4-dioxo-10-(4-phenoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile (CID 139368930) is 2,4-dioxo-10-(4-phenoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile.
What is the SMILES notation for 2,4-dioxo-10-(4-phenoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile?
The canonical SMILES for 2,4-dioxo-10-(4-phenoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile is N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(Oc4ccccc4)cc3)c2c1.
What is the InChIKey of 2,4-dioxo-10-(4-phenoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile?
The InChIKey is MTQCQYWXPPJMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N4O3/c25-14-15-6-7-16-13-20-22(26-24(30)27-23(20)29)28(21(16)12-15)17-8-10-19(11-9-17)31-18-4-2-1-3-5-18/h1-13H,(H,27,29,30).
What are the key properties of 2,4-dioxo-10-(4-phenoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile?
2,4-dioxo-10-(4-phenoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile has a molecular weight of 406.40 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-10-(4-phenoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile is sourced from PubChem (CID 139368930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).