6,7,8-trimethoxy-1H-pyrimido[4,5-b]quinoline-2,4-dione

C14H13N3O5 — CID 133083948

IUPAC6,7,8-trimethoxy-1H-pyrimido[4,5-b]quinoline-2,4-dione
SMILESCOc1cc2nc3[nH]c(=O)[nH]c(=O)c3cc2c(OC)c1OC
InChIInChI=1S/C14H13N3O5/c1-20-9-5-8-6(10(21-2)11(9)22-3)4-7-12(15-8)16-14(19)17-13(7)18/h4-5H,1-3H3,(H2,15,16,17,18,19)
InChIKeyOVNMGQAHRBJIGU-UHFFFAOYSA-N
MW303.27 g/mol
LogP0.79
Rot. Bonds3

About 6,7,8-trimethoxy-1H-pyrimido[4,5-b]quinoline-2,4-dione

6,7,8-trimethoxy-1H-pyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 133083948) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is 6,7,8-trimethoxy-1H-pyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name6,7,8-trimethoxy-1H-pyrimido[4,5-b]quinoline-2,4-dione
PubChem CID133083948
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name6,7,8-trimethoxy-1H-pyrimido[4,5-b]quinoline-2,4-dione
SMILESCOc1cc2nc3[nH]c(=O)[nH]c(=O)c3cc2c(OC)c1OC
InChIInChI=1S/C14H13N3O5/c1-20-9-5-8-6(10(21-2)11(9)22-3)4-7-12(15-8)16-14(19)17-13(7)18/h4-5H,1-3H3,(H2,15,16,17,18,19)
InChIKeyOVNMGQAHRBJIGU-UHFFFAOYSA-N
XLogP0.79
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6,7-dimethoxy-3H-quinazolin-4-one
CID 163409774
N-(2-methoxyphenyl)-7-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 66498810
2-(ethylamino)-5,6,7-trimethoxy-3H-quinazolin-4-one
CID 136743156
2-(ethylamino)-6,7-dimethoxy-3H-quinazolin-4-one
CID 136951517
6,7-dimethoxy-1H-quinazoline-2,4-dione;hydrochloride
CID 139789848
6,7-dimethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one
CID 135742363
ethyl 7-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 66490277
2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135854648
8-(trifluoromethyl)-1H-pyrimido[4,5-b]quinoline-2,4-dione
CID 133083550
5-iodo-6,7-dimethoxy-1H-quinazoline-2,4-dione
CID 22707040
6-methoxy-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-2,4-dione
CID 154365196
diaminomethylidene-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)azanium
CID 135449625

Frequently Asked Questions

What is the IUPAC name of 6,7,8-trimethoxy-1H-pyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 6,7,8-trimethoxy-1H-pyrimido[4,5-b]quinoline-2,4-dione (CID 133083948) is 6,7,8-trimethoxy-1H-pyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 6,7,8-trimethoxy-1H-pyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 6,7,8-trimethoxy-1H-pyrimido[4,5-b]quinoline-2,4-dione is COc1cc2nc3[nH]c(=O)[nH]c(=O)c3cc2c(OC)c1OC.
What is the InChIKey of 6,7,8-trimethoxy-1H-pyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is OVNMGQAHRBJIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c1-20-9-5-8-6(10(21-2)11(9)22-3)4-7-12(15-8)16-14(19)17-13(7)18/h4-5H,1-3H3,(H2,15,16,17,18,19).
What are the key properties of 6,7,8-trimethoxy-1H-pyrimido[4,5-b]quinoline-2,4-dione?
6,7,8-trimethoxy-1H-pyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 303.27 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trimethoxy-1H-pyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 133083948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).