7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine

C17H16FN5O2 — CID 22921739

IUPAC7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine
SMILESCCNc1cc2ncnc(NCc3ccc(F)cc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C17H16FN5O2/c1-2-19-15-8-14-13(7-16(15)23(24)25)17(22-10-21-14)20-9-11-3-5-12(18)6-4-11/h3-8,10,19H,2,9H2,1H3,(H,20,21,22)
InChIKeyLNXIUAOGCOQVPH-UHFFFAOYSA-N
MW341.35 g/mol
LogP3.72
Rot. Bonds6

About 7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine

7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine (PubChem CID 22921739) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is 7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine.

Molecular Properties

Compound Name7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine
PubChem CID22921739
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC Name7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine
SMILESCCNc1cc2ncnc(NCc3ccc(F)cc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C17H16FN5O2/c1-2-19-15-8-14-13(7-16(15)23(24)25)17(22-10-21-14)20-9-11-3-5-12(18)6-4-11/h3-8,10,19H,2,9H2,1H3,(H,20,21,22)
InChIKeyLNXIUAOGCOQVPH-UHFFFAOYSA-N
XLogP3.72
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

7-N-ethyl-4-N-[(4-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine
CID 22921892
4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine
CID 22921781
7-N-ethyl-6-nitro-4-N-(thiophen-2-ylmethyl)quinazoline-4,7-diamine
CID 22921847
7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine
CID 22921757
1-[4-[2-[4-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenoxy]ethyl]piperazin-1-yl]ethanol
CID 67704111
4-N-(cyclohexylmethyl)-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 22921725
4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol
CID 23293052
7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine
CID 23293097
7-chloro-N-[(3,4-difluorophenyl)methyl]-6-nitroquinazolin-4-amine
CID 10981027
4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 54491828
N-benzyl-7-methylsulfonyl-6-nitroquinazolin-4-amine
CID 24743147
7-N-ethyl-4-N-[[3-(3-morpholin-4-ylpropoxy)phenyl]methyl]-6-nitroquinazoline-4,7-diamine
CID 21465428

Frequently Asked Questions

What is the IUPAC name of 7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine?
The IUPAC name of 7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine (CID 22921739) is 7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine.
What is the SMILES notation for 7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine?
The canonical SMILES for 7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine is CCNc1cc2ncnc(NCc3ccc(F)cc3)c2cc1[N+](=O)[O-].
What is the InChIKey of 7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine?
The InChIKey is LNXIUAOGCOQVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O2/c1-2-19-15-8-14-13(7-16(15)23(24)25)17(22-10-21-14)20-9-11-3-5-12(18)6-4-11/h3-8,10,19H,2,9H2,1H3,(H,20,21,22).
What are the key properties of 7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine?
7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine has a molecular weight of 341.35 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine is sourced from PubChem (CID 22921739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).