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

C16H13N3O4 — CID 130408041

IUPAC6-(3,4-dimethoxyanilino)quinazoline-5,8-dione
SMILESCOc1ccc(NC2=CC(=O)c3ncncc3C2=O)cc1OC
InChIInChI=1S/C16H13N3O4/c1-22-13-4-3-9(5-14(13)23-2)19-11-6-12(20)15-10(16(11)21)7-17-8-18-15/h3-8,19H,1-2H3
InChIKeyHHLAMZJQZCTTEY-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.87
Rot. Bonds4

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

6-(3,4-dimethoxyanilino)quinazoline-5,8-dione (PubChem CID 130408041) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 6-(3,4-dimethoxyanilino)quinazoline-5,8-dione.

Molecular Properties

Compound Name6-(3,4-dimethoxyanilino)quinazoline-5,8-dione
PubChem CID130408041
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name6-(3,4-dimethoxyanilino)quinazoline-5,8-dione
SMILESCOc1ccc(NC2=CC(=O)c3ncncc3C2=O)cc1OC
InChIInChI=1S/C16H13N3O4/c1-22-13-4-3-9(5-14(13)23-2)19-11-6-12(20)15-10(16(11)21)7-17-8-18-15/h3-8,19H,1-2H3
InChIKeyHHLAMZJQZCTTEY-UHFFFAOYSA-N
XLogP1.87
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
2-(3,4-Dimethoxy-phenylamino)-5H,7H-benzo[b]pyrimido[4,5-d]azepin-6-one
CID 56946481
4-Anilino-2-(3,4-dimethoxyanilino)pyrimidine-5-carboxamide
CID 66576633
6-(3-Methoxyanilino)quinazoline-5,8-dione
CID 130408015
6-(4-Methoxyanilino)quinazoline-5,8-dione
CID 130408058
6-(3,4,5-Trimethoxyanilino)quinazoline-5,8-dione
CID 130408071
N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 142592630
N,4-bis(3,4-dimethoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide
CID 142592648
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

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyanilino)quinazoline-5,8-dione?
The IUPAC name of 6-(3,4-dimethoxyanilino)quinazoline-5,8-dione (CID 130408041) is 6-(3,4-dimethoxyanilino)quinazoline-5,8-dione.
What is the SMILES notation for 6-(3,4-dimethoxyanilino)quinazoline-5,8-dione?
The canonical SMILES for 6-(3,4-dimethoxyanilino)quinazoline-5,8-dione is COc1ccc(NC2=CC(=O)c3ncncc3C2=O)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyanilino)quinazoline-5,8-dione?
The InChIKey is HHLAMZJQZCTTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-22-13-4-3-9(5-14(13)23-2)19-11-6-12(20)15-10(16(11)21)7-17-8-18-15/h3-8,19H,1-2H3.
What are the key properties of 6-(3,4-dimethoxyanilino)quinazoline-5,8-dione?
6-(3,4-dimethoxyanilino)quinazoline-5,8-dione has a molecular weight of 311.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyanilino)quinazoline-5,8-dione is sourced from PubChem (CID 130408041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).