4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoro-6-N-hydroperoxyquinazoline-4,6-diamine

C23H19ClF2N4O4 — CID 59424262

IUPAC4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoro-6-N-hydroperoxyquinazoline-4,6-diamine
SMILESCOc1ccc(CN(c2ccc(F)c(Cl)c2)c2ncnc3cc(F)c(NOO)cc23)cc1OC
InChIInChI=1S/C23H19ClF2N4O4/c1-32-21-6-3-13(7-22(21)33-2)11-30(14-4-5-17(25)16(24)8-14)23-15-9-20(29-34-31)18(26)10-19(15)27-12-28-23/h3-10,12,29,31H,11H2,1-2H3
InChIKeyJQWCJBJWXRHFHH-UHFFFAOYSA-N
MW488.88 g/mol
LogP5.73
Rot. Bonds8

About 4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoro-6-N-hydroperoxyquinazoline-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoro-6-N-hydroperoxyquinazoline-4,6-diamine (PubChem CID 59424262) has the molecular formula C23H19ClF2N4O4 and a molecular weight of 488.88 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoro-6-N-hydroperoxyquinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoro-6-N-hydroperoxyquinazoline-4,6-diamine
PubChem CID59424262
Molecular FormulaC23H19ClF2N4O4
Molecular Weight488.88 g/mol
Exact Mass488.11
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoro-6-N-hydroperoxyquinazoline-4,6-diamine
SMILESCOc1ccc(CN(c2ccc(F)c(Cl)c2)c2ncnc3cc(F)c(NOO)cc23)cc1OC
InChIInChI=1S/C23H19ClF2N4O4/c1-32-21-6-3-13(7-22(21)33-2)11-30(14-4-5-17(25)16(24)8-14)23-15-9-20(29-34-31)18(26)10-19(15)27-12-28-23/h3-10,12,29,31H,11H2,1-2H3
InChIKeyJQWCJBJWXRHFHH-UHFFFAOYSA-N
XLogP5.73
TPSA88.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.88
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

6-(azetidin-3-ylsulfanyl)-N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxyquinazolin-4-amine
CID 122437177
4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)quinazoline-4,6-diamine
CID 146268531
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)-N-propylquinazolin-4-amine
CID 171345695
3-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-2-methoxyquinazolin-6-yl]sulfanylpiperidine-1-carboxylic acid
CID 122422245
sodium;acetic acid;2-amino-4-fluorobenzoic acid;(E)-N-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide;4-chloro-7-fluoro-N-hydroperoxyquinazolin-6-amine;4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoro-6-N-hydroperoxyquinazoline-4,6-diamine;4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-hydroperoxy-7-methoxyquinazoline-4,6-diamine;4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxyquinazoline-4,6-diamine;7-fluoro-6-(hydroperoxyamino)-3H-quinazolin-4-one;7-fluoro-3H-quinazolin-4-one;methane;methanimidamide;methanolate;propan-2-ol;thionyl dichloride;2,2,2-trifluoroacetaldehyde
CID 158917448
N'-[(3,4-dimethoxyphenyl)methyl]-N'-(6,7-dimethoxyquinazolin-4-yl)-N,N-dimethylethane-1,2-diamine
CID 110194317
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 60615931
4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112862613
4-(3-chloro-4-fluoro-N-phenylmethoxyanilino)quinazolin-6-ol
CID 141235408
N-(5-chloro-2-methoxyphenyl)-2-[(7-chloroquinazolin-4-yl)-methylamino]acetamide
CID 24507939
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-chloro-4-methoxyphenyl)methanamine
CID 65021339
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28577306

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoro-6-N-hydroperoxyquinazoline-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoro-6-N-hydroperoxyquinazoline-4,6-diamine (CID 59424262) is 4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoro-6-N-hydroperoxyquinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoro-6-N-hydroperoxyquinazoline-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoro-6-N-hydroperoxyquinazoline-4,6-diamine is COc1ccc(CN(c2ccc(F)c(Cl)c2)c2ncnc3cc(F)c(NOO)cc23)cc1OC.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoro-6-N-hydroperoxyquinazoline-4,6-diamine?
The InChIKey is JQWCJBJWXRHFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4O4/c1-32-21-6-3-13(7-22(21)33-2)11-30(14-4-5-17(25)16(24)8-14)23-15-9-20(29-34-31)18(26)10-19(15)27-12-28-23/h3-10,12,29,31H,11H2,1-2H3.
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoro-6-N-hydroperoxyquinazoline-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoro-6-N-hydroperoxyquinazoline-4,6-diamine has a molecular weight of 488.88 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoro-6-N-hydroperoxyquinazoline-4,6-diamine is sourced from PubChem (CID 59424262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).