3,5-difluoro-4-[2-(4-methylanilino)quinazolin-8-yl]benzaldehyde

C22H15F2N3O — CID 139376441

IUPAC3,5-difluoro-4-[2-(4-methylanilino)quinazolin-8-yl]benzaldehyde
SMILESCc1ccc(Nc2ncc3cccc(-c4c(F)cc(C=O)cc4F)c3n2)cc1
InChIInChI=1S/C22H15F2N3O/c1-13-5-7-16(8-6-13)26-22-25-11-15-3-2-4-17(21(15)27-22)20-18(23)9-14(12-28)10-19(20)24/h2-12H,1H3,(H,25,26,27)
InChIKeyPUJIPAKESSLLKN-UHFFFAOYSA-N
MW375.38 g/mol
LogP5.44
Rot. Bonds4

About 3,5-difluoro-4-[2-(4-methylanilino)quinazolin-8-yl]benzaldehyde

3,5-difluoro-4-[2-(4-methylanilino)quinazolin-8-yl]benzaldehyde (PubChem CID 139376441) has the molecular formula C22H15F2N3O and a molecular weight of 375.38 g/mol. Its IUPAC name is 3,5-difluoro-4-[2-(4-methylanilino)quinazolin-8-yl]benzaldehyde.

Molecular Properties

Compound Name3,5-difluoro-4-[2-(4-methylanilino)quinazolin-8-yl]benzaldehyde
PubChem CID139376441
Molecular FormulaC22H15F2N3O
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name3,5-difluoro-4-[2-(4-methylanilino)quinazolin-8-yl]benzaldehyde
SMILESCc1ccc(Nc2ncc3cccc(-c4c(F)cc(C=O)cc4F)c3n2)cc1
InChIInChI=1S/C22H15F2N3O/c1-13-5-7-16(8-6-13)26-22-25-11-15-3-2-4-17(21(15)27-22)20-18(23)9-14(12-28)10-19(20)24/h2-12H,1H3,(H,25,26,27)
InChIKeyPUJIPAKESSLLKN-UHFFFAOYSA-N
XLogP5.44
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.38
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-N-(4-methylphenyl)quinazolin-2-amine
CID 139376721
N,8-bis(4-methylsulfonylphenyl)quinazolin-2-amine
CID 175553544
8-(2,6-difluorophenyl)-N-(4-morpholin-2-ylphenyl)quinazolin-2-amine
CID 175011011
8-(3-fluorophenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
CID 117078407
2-[4-[methyl(sulfino)amino]anilino]-8-[4-[methyl(sulfino)amino]phenyl]quinazoline
CID 175196266
N-[4-[(8-methylquinazolin-2-yl)amino]phenyl]acetamide
CID 59615252
2-(methylamino)-6-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzaldehyde
CID 138463164
4-[(8-methylquinazolin-2-yl)amino]benzoic acid
CID 150737082
N-[4-(4-ethylpiperazin-1-yl)phenyl]-8-(2-fluorophenyl)quinazolin-2-amine
CID 141446254
2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol;prop-2-enal
CID 144797231
N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide
CID 138463042
2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol
CID 138463296

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[2-(4-methylanilino)quinazolin-8-yl]benzaldehyde?
The IUPAC name of 3,5-difluoro-4-[2-(4-methylanilino)quinazolin-8-yl]benzaldehyde (CID 139376441) is 3,5-difluoro-4-[2-(4-methylanilino)quinazolin-8-yl]benzaldehyde.
What is the SMILES notation for 3,5-difluoro-4-[2-(4-methylanilino)quinazolin-8-yl]benzaldehyde?
The canonical SMILES for 3,5-difluoro-4-[2-(4-methylanilino)quinazolin-8-yl]benzaldehyde is Cc1ccc(Nc2ncc3cccc(-c4c(F)cc(C=O)cc4F)c3n2)cc1.
What is the InChIKey of 3,5-difluoro-4-[2-(4-methylanilino)quinazolin-8-yl]benzaldehyde?
The InChIKey is PUJIPAKESSLLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O/c1-13-5-7-16(8-6-13)26-22-25-11-15-3-2-4-17(21(15)27-22)20-18(23)9-14(12-28)10-19(20)24/h2-12H,1H3,(H,25,26,27).
What are the key properties of 3,5-difluoro-4-[2-(4-methylanilino)quinazolin-8-yl]benzaldehyde?
3,5-difluoro-4-[2-(4-methylanilino)quinazolin-8-yl]benzaldehyde has a molecular weight of 375.38 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[2-(4-methylanilino)quinazolin-8-yl]benzaldehyde is sourced from PubChem (CID 139376441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).