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

C19H12N4O3 — CID 139368854

IUPAC10-(4-hydroxyphenyl)-3-methyl-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
SMILESCn1c(=O)nc2n(-c3ccc(O)cc3)c3cc(C#N)ccc3cc-2c1=O
InChIInChI=1S/C19H12N4O3/c1-22-18(25)15-9-12-3-2-11(10-20)8-16(12)23(17(15)21-19(22)26)13-4-6-14(24)7-5-13/h2-9,24H,1H3
InChIKeyOLTLLIJOESPDKB-UHFFFAOYSA-N
MW344.33 g/mol
LogP1.77
Rot. Bonds1

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

10-(4-hydroxyphenyl)-3-methyl-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile (PubChem CID 139368854) has the molecular formula C19H12N4O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is 10-(4-hydroxyphenyl)-3-methyl-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile.

Molecular Properties

Compound Name10-(4-hydroxyphenyl)-3-methyl-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
PubChem CID139368854
Molecular FormulaC19H12N4O3
Molecular Weight344.33 g/mol
Exact Mass344.09
IUPAC Name10-(4-hydroxyphenyl)-3-methyl-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
SMILESCn1c(=O)nc2n(-c3ccc(O)cc3)c3cc(C#N)ccc3cc-2c1=O
InChIInChI=1S/C19H12N4O3/c1-22-18(25)15-9-12-3-2-11(10-20)8-16(12)23(17(15)21-19(22)26)13-4-6-14(24)7-5-13/h2-9,24H,1H3
InChIKeyOLTLLIJOESPDKB-UHFFFAOYSA-N
XLogP1.77
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.77
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)-3-methyl-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The IUPAC name of 10-(4-hydroxyphenyl)-3-methyl-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile (CID 139368854) is 10-(4-hydroxyphenyl)-3-methyl-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile.
What is the SMILES notation for 10-(4-hydroxyphenyl)-3-methyl-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The canonical SMILES for 10-(4-hydroxyphenyl)-3-methyl-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile is Cn1c(=O)nc2n(-c3ccc(O)cc3)c3cc(C#N)ccc3cc-2c1=O.
What is the InChIKey of 10-(4-hydroxyphenyl)-3-methyl-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The InChIKey is OLTLLIJOESPDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O3/c1-22-18(25)15-9-12-3-2-11(10-20)8-16(12)23(17(15)21-19(22)26)13-4-6-14(24)7-5-13/h2-9,24H,1H3.
What are the key properties of 10-(4-hydroxyphenyl)-3-methyl-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
10-(4-hydroxyphenyl)-3-methyl-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile has a molecular weight of 344.33 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-hydroxyphenyl)-3-methyl-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile is sourced from PubChem (CID 139368854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).