N-(3,4-dichloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;hydrochloride

C14H7Cl3F2N4O2 — CID 44542523

IUPACN-(3,4-dichloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1F
InChIInChI=1S/C14H6Cl2F2N4O2.ClH/c15-7-1-2-9(13(18)12(7)16)21-14-6-3-11(22(23)24)8(17)4-10(6)19-5-20-14;/h1-5H,(H,19,20,21);1H
InChIKeyFWDGHIQJANBPDT-UHFFFAOYSA-N
MW407.59 g/mol
LogP5.29
Rot. Bonds3

About N-(3,4-dichloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;hydrochloride

N-(3,4-dichloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;hydrochloride (PubChem CID 44542523) has the molecular formula C14H7Cl3F2N4O2 and a molecular weight of 407.59 g/mol. Its IUPAC name is N-(3,4-dichloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(3,4-dichloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;hydrochloride
PubChem CID44542523
Molecular FormulaC14H7Cl3F2N4O2
Molecular Weight407.59 g/mol
Exact Mass405.96
IUPAC NameN-(3,4-dichloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1F
InChIInChI=1S/C14H6Cl2F2N4O2.ClH/c15-7-1-2-9(13(18)12(7)16)21-14-6-3-11(22(23)24)8(17)4-10(6)19-5-20-14;/h1-5H,(H,19,20,21);1H
InChIKeyFWDGHIQJANBPDT-UHFFFAOYSA-N
XLogP5.29
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.59
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 69100203
N-(3-chloro-2,4-difluorophenyl)-6-nitroquinazolin-4-amine
CID 66608541
4-chloro-7-fluoro-6-nitroquinazoline;hydrochloride
CID 87727435
7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride
CID 23373693
4-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine;hydrochloride
CID 174765218
7-fluoro-N-(3-iodophenyl)-6-nitroquinazolin-4-amine
CID 25259033
4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol
CID 137285542
sodium;[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;methanol;hydroxide
CID 159595365
N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine
CID 18753423
[4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate
CID 167487783
N-(3-chloro-2-fluorophenyl)-7-[2-(3-methylazetidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine
CID 156640000
7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 87694366

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;hydrochloride?
The IUPAC name of N-(3,4-dichloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;hydrochloride (CID 44542523) is N-(3,4-dichloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;hydrochloride.
What is the SMILES notation for N-(3,4-dichloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;hydrochloride?
The canonical SMILES for N-(3,4-dichloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;hydrochloride is Cl.O=[N+]([O-])c1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1F.
What is the InChIKey of N-(3,4-dichloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;hydrochloride?
The InChIKey is FWDGHIQJANBPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2F2N4O2.ClH/c15-7-1-2-9(13(18)12(7)16)21-14-6-3-11(22(23)24)8(17)4-10(6)19-5-20-14;/h1-5H,(H,19,20,21);1H.
What are the key properties of N-(3,4-dichloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;hydrochloride?
N-(3,4-dichloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;hydrochloride has a molecular weight of 407.59 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;hydrochloride is sourced from PubChem (CID 44542523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).