7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride

C14H8Cl3FN4O2 — CID 23373693

IUPAC7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1Cl
InChIInChI=1S/C14H7Cl2FN4O2.ClH/c15-9-3-7(1-2-11(9)17)20-14-8-4-13(21(22)23)10(16)5-12(8)18-6-19-14;/h1-6H,(H,18,19,20);1H
InChIKeyMKQIPDZZARECCC-UHFFFAOYSA-N
MW389.60 g/mol
LogP5.15
Rot. Bonds3

About 7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride

7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride (PubChem CID 23373693) has the molecular formula C14H8Cl3FN4O2 and a molecular weight of 389.60 g/mol. Its IUPAC name is 7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride.

Molecular Properties

Compound Name7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride
PubChem CID23373693
Molecular FormulaC14H8Cl3FN4O2
Molecular Weight389.60 g/mol
Exact Mass387.97
IUPAC Name7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1Cl
InChIInChI=1S/C14H7Cl2FN4O2.ClH/c15-9-3-7(1-2-11(9)17)20-14-8-4-13(21(22)23)10(16)5-12(8)18-6-19-14;/h1-6H,(H,18,19,20);1H
InChIKeyMKQIPDZZARECCC-UHFFFAOYSA-N
XLogP5.15
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.60
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol
CID 137285542
N-(3-chloro-4-fluorophenyl)-6-nitro-7-(2,2,2-trifluoroethylsulfonyl)quinazolin-4-amine
CID 24743067
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
2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol
CID 10624089
N-(3-chloro-4-fluorophenyl)-6-nitro-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-4-amine
CID 118900283
N-(3-chloro-4-fluorophenyl)-6-nitro-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-4-amine
CID 90323893
6-chloro-7-nitro-N-phenylquinazolin-4-amine
CID 141449304
N-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine
CID 126690002
4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22537882
4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;hydrochloride
CID 21217673
6-N-(4-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533111
N-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]methoxy]quinazolin-4-amine
CID 90323896

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride?
The IUPAC name of 7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride (CID 23373693) is 7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride.
What is the SMILES notation for 7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride?
The canonical SMILES for 7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride is Cl.O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1Cl.
What is the InChIKey of 7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride?
The InChIKey is MKQIPDZZARECCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2FN4O2.ClH/c15-9-3-7(1-2-11(9)17)20-14-8-4-13(21(22)23)10(16)5-12(8)18-6-19-14;/h1-6H,(H,18,19,20);1H.
What are the key properties of 7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride?
7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride has a molecular weight of 389.60 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride is sourced from PubChem (CID 23373693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).