5-[[7-(2-acetamidoethoxy)-6-nitroquinazolin-4-yl]amino]-2,4-difluoro-N-methylbenzamide

C20H18F2N6O5 — CID 69100239

IUPAC5-[[7-(2-acetamidoethoxy)-6-nitroquinazolin-4-yl]amino]-2,4-difluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(Nc2ncnc3cc(OCCNC(C)=O)c([N+](=O)[O-])cc23)c(F)cc1F
InChIInChI=1S/C20H18F2N6O5/c1-10(29)24-3-4-33-18-8-15-12(6-17(18)28(31)32)19(26-9-25-15)27-16-5-11(20(30)23-2)13(21)7-14(16)22/h5-9H,3-4H2,1-2H3,(H,23,30)(H,24,29)(H,25,26,27)
InChIKeyLXJWHXWDBDJZKC-UHFFFAOYSA-N
MW460.40 g/mol
LogP2.43
Rot. Bonds8

About 5-[[7-(2-acetamidoethoxy)-6-nitroquinazolin-4-yl]amino]-2,4-difluoro-N-methylbenzamide

5-[[7-(2-acetamidoethoxy)-6-nitroquinazolin-4-yl]amino]-2,4-difluoro-N-methylbenzamide (PubChem CID 69100239) has the molecular formula C20H18F2N6O5 and a molecular weight of 460.40 g/mol. Its IUPAC name is 5-[[7-(2-acetamidoethoxy)-6-nitroquinazolin-4-yl]amino]-2,4-difluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[[7-(2-acetamidoethoxy)-6-nitroquinazolin-4-yl]amino]-2,4-difluoro-N-methylbenzamide
PubChem CID69100239
Molecular FormulaC20H18F2N6O5
Molecular Weight460.40 g/mol
Exact Mass460.13
IUPAC Name5-[[7-(2-acetamidoethoxy)-6-nitroquinazolin-4-yl]amino]-2,4-difluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(Nc2ncnc3cc(OCCNC(C)=O)c([N+](=O)[O-])cc23)c(F)cc1F
InChIInChI=1S/C20H18F2N6O5/c1-10(29)24-3-4-33-18-8-15-12(6-17(18)28(31)32)19(26-9-25-15)27-16-5-11(20(30)23-2)13(21)7-14(16)22/h5-9H,3-4H2,1-2H3,(H,23,30)(H,24,29)(H,25,26,27)
InChIKeyLXJWHXWDBDJZKC-UHFFFAOYSA-N
XLogP2.43
TPSA148.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[7-(2-acetamidoethoxy)-6-nitroquinazolin-4-yl]amino]-2,4-difluoro-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69100660
2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69100575
2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69309002
N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine
CID 18753423
[4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid
CID 69109301
2-[6-nitro-4-(2,4,5-trichloroanilino)quinazolin-7-yl]oxyethylcarbamic acid
CID 69100721
7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 87694366
N-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide
CID 69101001
N-[2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]-4-(dimethylamino)butanamide
CID 69101264
tert-butyl N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate
CID 91012570
tert-butyl N-[2-[4-(4-chloro-2,5-dimethoxyanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate
CID 91019797
2-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethyl methanesulfonate
CID 86618842

Frequently Asked Questions

What is the IUPAC name of 5-[[7-(2-acetamidoethoxy)-6-nitroquinazolin-4-yl]amino]-2,4-difluoro-N-methylbenzamide?
The IUPAC name of 5-[[7-(2-acetamidoethoxy)-6-nitroquinazolin-4-yl]amino]-2,4-difluoro-N-methylbenzamide (CID 69100239) is 5-[[7-(2-acetamidoethoxy)-6-nitroquinazolin-4-yl]amino]-2,4-difluoro-N-methylbenzamide.
What is the SMILES notation for 5-[[7-(2-acetamidoethoxy)-6-nitroquinazolin-4-yl]amino]-2,4-difluoro-N-methylbenzamide?
The canonical SMILES for 5-[[7-(2-acetamidoethoxy)-6-nitroquinazolin-4-yl]amino]-2,4-difluoro-N-methylbenzamide is CNC(=O)c1cc(Nc2ncnc3cc(OCCNC(C)=O)c([N+](=O)[O-])cc23)c(F)cc1F.
What is the InChIKey of 5-[[7-(2-acetamidoethoxy)-6-nitroquinazolin-4-yl]amino]-2,4-difluoro-N-methylbenzamide?
The InChIKey is LXJWHXWDBDJZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O5/c1-10(29)24-3-4-33-18-8-15-12(6-17(18)28(31)32)19(26-9-25-15)27-16-5-11(20(30)23-2)13(21)7-14(16)22/h5-9H,3-4H2,1-2H3,(H,23,30)(H,24,29)(H,25,26,27).
What are the key properties of 5-[[7-(2-acetamidoethoxy)-6-nitroquinazolin-4-yl]amino]-2,4-difluoro-N-methylbenzamide?
5-[[7-(2-acetamidoethoxy)-6-nitroquinazolin-4-yl]amino]-2,4-difluoro-N-methylbenzamide has a molecular weight of 460.40 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-(2-acetamidoethoxy)-6-nitroquinazolin-4-yl]amino]-2,4-difluoro-N-methylbenzamide is sourced from PubChem (CID 69100239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).