7-chloro-6-(3,4-difluoroanilino)quinazoline-5,8-dione

C14H6ClF2N3O2 — CID 86042324

IUPAC7-chloro-6-(3,4-difluoroanilino)quinazoline-5,8-dione
SMILESO=C1C(Nc2ccc(F)c(F)c2)=C(Cl)C(=O)c2ncncc21
InChIInChI=1S/C14H6ClF2N3O2/c15-10-12(20-6-1-2-8(16)9(17)3-6)13(21)7-4-18-5-19-11(7)14(10)22/h1-5,20H
InChIKeyPVSAYRCAXVCWGW-UHFFFAOYSA-N
MW321.67 g/mol
LogP2.70
Rot. Bonds2

About 7-chloro-6-(3,4-difluoroanilino)quinazoline-5,8-dione

7-chloro-6-(3,4-difluoroanilino)quinazoline-5,8-dione (PubChem CID 86042324) has the molecular formula C14H6ClF2N3O2 and a molecular weight of 321.67 g/mol. Its IUPAC name is 7-chloro-6-(3,4-difluoroanilino)quinazoline-5,8-dione.

Molecular Properties

Compound Name7-chloro-6-(3,4-difluoroanilino)quinazoline-5,8-dione
PubChem CID86042324
Molecular FormulaC14H6ClF2N3O2
Molecular Weight321.67 g/mol
Exact Mass321.01
IUPAC Name7-chloro-6-(3,4-difluoroanilino)quinazoline-5,8-dione
SMILESO=C1C(Nc2ccc(F)c(F)c2)=C(Cl)C(=O)c2ncncc21
InChIInChI=1S/C14H6ClF2N3O2/c15-10-12(20-6-1-2-8(16)9(17)3-6)13(21)7-4-18-5-19-11(7)14(10)22/h1-5,20H
InChIKeyPVSAYRCAXVCWGW-UHFFFAOYSA-N
XLogP2.70
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.67
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione
CID 883791
7-bromo-6-(3-fluoro-4-methylanilino)quinazoline-5,8-dione
CID 178179665
7-bromo-6-(4-fluoro-3-methoxyanilino)quinazoline-5,8-dione
CID 178179603
7-bromo-6-(3,4-dimethylanilino)quinazoline-5,8-dione
CID 178179695
pyrimido[4,5-g]quinazoline-5,10-dione
CID 151510286
7-chloro-6-(2,4-dichloroanilino)quinoline-5,8-dione
CID 71346097
7-bromo-6-[2-chloro-5-(trifluoromethyl)anilino]quinazoline-5,8-dione
CID 178179685
6-(3-fluoroanilino)quinazoline-5,8-dione
CID 11076465
3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-one
CID 142739996
methyl 6-chloro-7-(3,4-difluoroanilino)-1,3-dimethyl-5,8-dioxoisoquinoline-4-carboxylate
CID 71579721
6-(3,4-difluoroanilino)quinoline-5,8-dione
CID 15537861
2-chloro-N-(3,4-difluorophenyl)-5-(trifluoromethyl)pyrimidin-4-amine
CID 145420271

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(3,4-difluoroanilino)quinazoline-5,8-dione?
The IUPAC name of 7-chloro-6-(3,4-difluoroanilino)quinazoline-5,8-dione (CID 86042324) is 7-chloro-6-(3,4-difluoroanilino)quinazoline-5,8-dione.
What is the SMILES notation for 7-chloro-6-(3,4-difluoroanilino)quinazoline-5,8-dione?
The canonical SMILES for 7-chloro-6-(3,4-difluoroanilino)quinazoline-5,8-dione is O=C1C(Nc2ccc(F)c(F)c2)=C(Cl)C(=O)c2ncncc21.
What is the InChIKey of 7-chloro-6-(3,4-difluoroanilino)quinazoline-5,8-dione?
The InChIKey is PVSAYRCAXVCWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF2N3O2/c15-10-12(20-6-1-2-8(16)9(17)3-6)13(21)7-4-18-5-19-11(7)14(10)22/h1-5,20H.
What are the key properties of 7-chloro-6-(3,4-difluoroanilino)quinazoline-5,8-dione?
7-chloro-6-(3,4-difluoroanilino)quinazoline-5,8-dione has a molecular weight of 321.67 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-(3,4-difluoroanilino)quinazoline-5,8-dione is sourced from PubChem (CID 86042324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).