2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid

C17H12Cl2FN5O5 — CID 69100660

IUPAC2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
SMILESO=C(O)NCCOc1cc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2cc1[N+](=O)[O-]
InChIInChI=1S/C17H12Cl2FN5O5/c18-9-4-11(20)13(5-10(9)19)24-16-8-3-14(25(28)29)15(6-12(8)22-7-23-16)30-2-1-21-17(26)27/h3-7,21H,1-2H2,(H,26,27)(H,22,23,24)
InChIKeyVZUGEATVDKZDQG-UHFFFAOYSA-N
MW456.22 g/mol
LogP4.37
Rot. Bonds7

About 2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid

2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid (PubChem CID 69100660) has the molecular formula C17H12Cl2FN5O5 and a molecular weight of 456.22 g/mol. Its IUPAC name is 2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid.

Molecular Properties

Compound Name2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
PubChem CID69100660
Molecular FormulaC17H12Cl2FN5O5
Molecular Weight456.22 g/mol
Exact Mass455.02
IUPAC Name2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
SMILESO=C(O)NCCOc1cc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2cc1[N+](=O)[O-]
InChIInChI=1S/C17H12Cl2FN5O5/c18-9-4-11(20)13(5-10(9)19)24-16-8-3-14(25(28)29)15(6-12(8)22-7-23-16)30-2-1-21-17(26)27/h3-7,21H,1-2H2,(H,26,27)(H,22,23,24)
InChIKeyVZUGEATVDKZDQG-UHFFFAOYSA-N
XLogP4.37
TPSA139.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.22
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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

2-[6-nitro-4-(2,4,5-trichloroanilino)quinazolin-7-yl]oxyethylcarbamic acid
CID 69100721
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
2-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethyl methanesulfonate
CID 86618842
5-[[7-(2-acetamidoethoxy)-6-nitroquinazolin-4-yl]amino]-2,4-difluoro-N-methylbenzamide
CID 69100239
[4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid
CID 69109301
N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine
CID 18753423
tert-butyl N-[2-[4-(4-chloro-2,5-dimethoxyanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate
CID 91019797
7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 87694366
tert-butyl N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate
CID 91012570
2-chloro-N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-(2-fluoroethoxy)ethoxy]quinazolin-6-yl]acetamide
CID 24960475
N-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]propanamide
CID 69100536

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid?
The IUPAC name of 2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid (CID 69100660) is 2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid.
What is the SMILES notation for 2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid?
The canonical SMILES for 2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid is O=C(O)NCCOc1cc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid?
The InChIKey is VZUGEATVDKZDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2FN5O5/c18-9-4-11(20)13(5-10(9)19)24-16-8-3-14(25(28)29)15(6-12(8)22-7-23-16)30-2-1-21-17(26)27/h3-7,21H,1-2H2,(H,26,27)(H,22,23,24).
What are the key properties of 2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid?
2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid has a molecular weight of 456.22 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid is sourced from PubChem (CID 69100660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).