N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine

C17H14ClFN4O4 — CID 18753423

IUPACN-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine
SMILESCOCCOc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1[N+](=O)[O-]
InChIInChI=1S/C17H14ClFN4O4/c1-26-4-5-27-16-8-14-11(7-15(16)23(24)25)17(21-9-20-14)22-13-3-2-10(18)6-12(13)19/h2-3,6-9H,4-5H2,1H3,(H,20,21,22)
InChIKeyJLGNZHVCGMBMJX-UHFFFAOYSA-N
MW392.77 g/mol
LogP4.10
Rot. Bonds7

About N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine

N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine (PubChem CID 18753423) has the molecular formula C17H14ClFN4O4 and a molecular weight of 392.77 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine
PubChem CID18753423
Molecular FormulaC17H14ClFN4O4
Molecular Weight392.77 g/mol
Exact Mass392.07
IUPAC NameN-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine
SMILESCOCCOc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1[N+](=O)[O-]
InChIInChI=1S/C17H14ClFN4O4/c1-26-4-5-27-16-8-14-11(7-15(16)23(24)25)17(21-9-20-14)22-13-3-2-10(18)6-12(13)19/h2-3,6-9H,4-5H2,1H3,(H,20,21,22)
InChIKeyJLGNZHVCGMBMJX-UHFFFAOYSA-N
XLogP4.10
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.77
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 87694366
2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69100575
7-(2-aminoethoxy)-N-(4-bromo-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 69100203
2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69100660
2-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethyl methanesulfonate
CID 86618842
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156
[4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid
CID 69109301
2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol
CID 10624089
N-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide
CID 69101001
N-(4-chloro-2-fluorophenyl)-7-(2-ethylsulfonylethoxy)-6-methoxyquinazolin-4-amine
CID 18753444
N-(3-chloro-4-fluorophenyl)-6-nitro-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-4-amine
CID 118900283
5-[[7-(2-acetamidoethoxy)-6-nitroquinazolin-4-yl]amino]-2,4-difluoro-N-methylbenzamide
CID 69100239

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine (CID 18753423) is N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine is COCCOc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine?
The InChIKey is JLGNZHVCGMBMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O4/c1-26-4-5-27-16-8-14-11(7-15(16)23(24)25)17(21-9-20-14)22-13-3-2-10(18)6-12(13)19/h2-3,6-9H,4-5H2,1H3,(H,20,21,22).
What are the key properties of N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine?
N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine has a molecular weight of 392.77 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine is sourced from PubChem (CID 18753423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).