10-(4-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile

C19H12N4O3 — CID 71819005

IUPAC10-(4-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
SMILESCOc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(C#N)cc32)cc1
InChIInChI=1S/C19H12N4O3/c1-26-14-6-4-13(5-7-14)23-16-8-11(10-20)2-3-12(16)9-15-17(23)21-19(25)22-18(15)24/h2-9H,1H3,(H,22,24,25)
InChIKeySYMYDNJITZGATF-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.06
Rot. Bonds2

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

10-(4-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile (PubChem CID 71819005) has the molecular formula C19H12N4O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is 10-(4-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile.

Molecular Properties

Compound Name10-(4-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
PubChem CID71819005
Molecular FormulaC19H12N4O3
Molecular Weight344.33 g/mol
Exact Mass344.09
IUPAC Name10-(4-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
SMILESCOc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(C#N)cc32)cc1
InChIInChI=1S/C19H12N4O3/c1-26-14-6-4-13(5-7-14)23-16-8-11(10-20)2-3-12(16)9-15-17(23)21-19(25)22-18(15)24/h2-9H,1H3,(H,22,24,25)
InChIKeySYMYDNJITZGATF-UHFFFAOYSA-N
XLogP2.06
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.06
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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Related Compounds

10-(4-Hydroxyphenyl)-2,4-Dioxo-2,3,4,10-Tetrahydropyrimido[4,5-B]quinoline-8-Carbonitrile
CID 71818869
10-(3-Hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
CID 71818868
3-(4-Fluorophenyl)-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368820
10-(4-Hydroxyphenyl)-3-methyl-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368854
10-[4-(Difluoromethoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368887
10-(4-Hydroxyphenyl)-2,4-dioxo-3-phenylpyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368894
Methyl 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoate
CID 139368907
2,4-Dioxo-10-(4-phenylmethoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368918
2,4-Dioxo-10-(3-phenoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368923
Methyl 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoate
CID 139368955
10-(1,3-Benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368966
2,4-Dioxo-10-[4-(trifluoromethoxy)phenyl]pyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368985

Frequently Asked Questions

What is the IUPAC name of 10-(4-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The IUPAC name of 10-(4-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile (CID 71819005) is 10-(4-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile.
What is the SMILES notation for 10-(4-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The canonical SMILES for 10-(4-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile is COc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(C#N)cc32)cc1.
What is the InChIKey of 10-(4-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The InChIKey is SYMYDNJITZGATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O3/c1-26-14-6-4-13(5-7-14)23-16-8-11(10-20)2-3-12(16)9-15-17(23)21-19(25)22-18(15)24/h2-9H,1H3,(H,22,24,25).
What are the key properties of 10-(4-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
10-(4-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile has a molecular weight of 344.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile is sourced from PubChem (CID 71819005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).