6-(3,4,5-trimethoxyanilino)quinazoline-5,8-dione

C17H15N3O5 — CID 130408071

IUPAC6-(3,4,5-trimethoxyanilino)quinazoline-5,8-dione
SMILESCOc1cc(NC2=CC(=O)c3ncncc3C2=O)cc(OC)c1OC
InChIInChI=1S/C17H15N3O5/c1-23-13-4-9(5-14(24-2)17(13)25-3)20-11-6-12(21)15-10(16(11)22)7-18-8-19-15/h4-8,20H,1-3H3
InChIKeyPWPQCTPHOGORQY-UHFFFAOYSA-N
MW341.32 g/mol
LogP1.88
Rot. Bonds5

About 6-(3,4,5-trimethoxyanilino)quinazoline-5,8-dione

6-(3,4,5-trimethoxyanilino)quinazoline-5,8-dione (PubChem CID 130408071) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is 6-(3,4,5-trimethoxyanilino)quinazoline-5,8-dione.

Molecular Properties

Compound Name6-(3,4,5-trimethoxyanilino)quinazoline-5,8-dione
PubChem CID130408071
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name6-(3,4,5-trimethoxyanilino)quinazoline-5,8-dione
SMILESCOc1cc(NC2=CC(=O)c3ncncc3C2=O)cc(OC)c1OC
InChIInChI=1S/C17H15N3O5/c1-23-13-4-9(5-14(24-2)17(13)25-3)20-11-6-12(21)15-10(16(11)22)7-18-8-19-15/h4-8,20H,1-3H3
InChIKeyPWPQCTPHOGORQY-UHFFFAOYSA-N
XLogP1.88
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

6-[4-(Trifluoromethoxy)anilino]quinazoline-5,8-dione
CID 10903785
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 23624256
6-(3-Methoxyanilino)quinazoline-5,8-dione
CID 130408015
6-(3,4-Dimethoxyanilino)quinazoline-5,8-dione
CID 130408041
6-(4-Methoxyanilino)quinazoline-5,8-dione
CID 130408058
7-Chloro-6-(2,4-dimethoxyanilino)quinazoline-5,8-dione
CID 10405313
2-[(3-methoxybenzyl)amino]-4-methyl-N-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 20959657
2-(benzylamino)-4-methyl-N-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 20959693
6-(1,3-Benzodioxol-5-ylamino)-7-chloroquinazoline-5,8-dione
CID 44342008
(E)-3-(4-methoxyanilino)-1-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 145982706
6-(4-pyridin-2-ylpiperazin-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidine-4-carboxamide
CID 155558000
(4-Pyridin-3-yl-pyrimidin-2-yl)-(3,4,5-trimethoxy-phenyl)-amine
CID 9927800

Frequently Asked Questions

What is the IUPAC name of 6-(3,4,5-trimethoxyanilino)quinazoline-5,8-dione?
The IUPAC name of 6-(3,4,5-trimethoxyanilino)quinazoline-5,8-dione (CID 130408071) is 6-(3,4,5-trimethoxyanilino)quinazoline-5,8-dione.
What is the SMILES notation for 6-(3,4,5-trimethoxyanilino)quinazoline-5,8-dione?
The canonical SMILES for 6-(3,4,5-trimethoxyanilino)quinazoline-5,8-dione is COc1cc(NC2=CC(=O)c3ncncc3C2=O)cc(OC)c1OC.
What is the InChIKey of 6-(3,4,5-trimethoxyanilino)quinazoline-5,8-dione?
The InChIKey is PWPQCTPHOGORQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-23-13-4-9(5-14(24-2)17(13)25-3)20-11-6-12(21)15-10(16(11)22)7-18-8-19-15/h4-8,20H,1-3H3.
What are the key properties of 6-(3,4,5-trimethoxyanilino)quinazoline-5,8-dione?
6-(3,4,5-trimethoxyanilino)quinazoline-5,8-dione has a molecular weight of 341.32 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,5-trimethoxyanilino)quinazoline-5,8-dione is sourced from PubChem (CID 130408071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).