7-chloro-6-(2,4-dimethoxyanilino)quinazoline-5,8-dione

C16H12ClN3O4 — CID 10405313

IUPAC7-chloro-6-(2,4-dimethoxyanilino)quinazoline-5,8-dione
SMILESCOc1ccc(NC2=C(Cl)C(=O)c3ncncc3C2=O)c(OC)c1
InChIInChI=1S/C16H12ClN3O4/c1-23-8-3-4-10(11(5-8)24-2)20-14-12(17)16(22)13-9(15(14)21)6-18-7-19-13/h3-7,20H,1-2H3
InChIKeyDYQZEFUDDNWZTL-UHFFFAOYSA-N
MW345.74 g/mol
LogP2.44
Rot. Bonds4

About 7-chloro-6-(2,4-dimethoxyanilino)quinazoline-5,8-dione

7-chloro-6-(2,4-dimethoxyanilino)quinazoline-5,8-dione (PubChem CID 10405313) has the molecular formula C16H12ClN3O4 and a molecular weight of 345.74 g/mol. Its IUPAC name is 7-chloro-6-(2,4-dimethoxyanilino)quinazoline-5,8-dione.

Molecular Properties

Compound Name7-chloro-6-(2,4-dimethoxyanilino)quinazoline-5,8-dione
PubChem CID10405313
Molecular FormulaC16H12ClN3O4
Molecular Weight345.74 g/mol
Exact Mass345.05
IUPAC Name7-chloro-6-(2,4-dimethoxyanilino)quinazoline-5,8-dione
SMILESCOc1ccc(NC2=C(Cl)C(=O)c3ncncc3C2=O)c(OC)c1
InChIInChI=1S/C16H12ClN3O4/c1-23-8-3-4-10(11(5-8)24-2)20-14-12(17)16(22)13-9(15(14)21)6-18-7-19-13/h3-7,20H,1-2H3
InChIKeyDYQZEFUDDNWZTL-UHFFFAOYSA-N
XLogP2.44
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(2,4-dimethoxyanilino)quinazoline-5,8-dione?
The IUPAC name of 7-chloro-6-(2,4-dimethoxyanilino)quinazoline-5,8-dione (CID 10405313) is 7-chloro-6-(2,4-dimethoxyanilino)quinazoline-5,8-dione.
What is the SMILES notation for 7-chloro-6-(2,4-dimethoxyanilino)quinazoline-5,8-dione?
The canonical SMILES for 7-chloro-6-(2,4-dimethoxyanilino)quinazoline-5,8-dione is COc1ccc(NC2=C(Cl)C(=O)c3ncncc3C2=O)c(OC)c1.
What is the InChIKey of 7-chloro-6-(2,4-dimethoxyanilino)quinazoline-5,8-dione?
The InChIKey is DYQZEFUDDNWZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4/c1-23-8-3-4-10(11(5-8)24-2)20-14-12(17)16(22)13-9(15(14)21)6-18-7-19-13/h3-7,20H,1-2H3.
What are the key properties of 7-chloro-6-(2,4-dimethoxyanilino)quinazoline-5,8-dione?
7-chloro-6-(2,4-dimethoxyanilino)quinazoline-5,8-dione has a molecular weight of 345.74 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-(2,4-dimethoxyanilino)quinazoline-5,8-dione is sourced from PubChem (CID 10405313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).