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

C25H16N4O3 — CID 139368918

IUPAC2,4-dioxo-10-(4-phenylmethoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(OCc4ccccc4)cc3)c2c1
InChIInChI=1S/C25H16N4O3/c26-14-17-6-7-18-13-21-23(27-25(31)28-24(21)30)29(22(18)12-17)19-8-10-20(11-9-19)32-15-16-4-2-1-3-5-16/h1-13H,15H2,(H,28,30,31)
InChIKeyFGXVXIIWZSHBMQ-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.63
Rot. Bonds4

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

2,4-dioxo-10-(4-phenylmethoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile (PubChem CID 139368918) has the molecular formula C25H16N4O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2,4-dioxo-10-(4-phenylmethoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile.

Molecular Properties

Compound Name2,4-dioxo-10-(4-phenylmethoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile
PubChem CID139368918
Molecular FormulaC25H16N4O3
Molecular Weight420.43 g/mol
Exact Mass420.12
IUPAC Name2,4-dioxo-10-(4-phenylmethoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(OCc4ccccc4)cc3)c2c1
InChIInChI=1S/C25H16N4O3/c26-14-17-6-7-18-13-21-23(27-25(31)28-24(21)30)29(22(18)12-17)19-8-10-20(11-9-19)32-15-16-4-2-1-3-5-16/h1-13H,15H2,(H,28,30,31)
InChIKeyFGXVXIIWZSHBMQ-UHFFFAOYSA-N
XLogP3.63
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.63
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-phenylmethoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile?
The IUPAC name of 2,4-dioxo-10-(4-phenylmethoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile (CID 139368918) is 2,4-dioxo-10-(4-phenylmethoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile.
What is the SMILES notation for 2,4-dioxo-10-(4-phenylmethoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile?
The canonical SMILES for 2,4-dioxo-10-(4-phenylmethoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile is N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(OCc4ccccc4)cc3)c2c1.
What is the InChIKey of 2,4-dioxo-10-(4-phenylmethoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile?
The InChIKey is FGXVXIIWZSHBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O3/c26-14-17-6-7-18-13-21-23(27-25(31)28-24(21)30)29(22(18)12-17)19-8-10-20(11-9-19)32-15-16-4-2-1-3-5-16/h1-13H,15H2,(H,28,30,31).
What are the key properties of 2,4-dioxo-10-(4-phenylmethoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile?
2,4-dioxo-10-(4-phenylmethoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile has a molecular weight of 420.43 g/mol, XLogP of 3.63, 4 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-phenylmethoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile is sourced from PubChem (CID 139368918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).