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

C18H19N5O2 — CID 22921892

IUPAC7-N-ethyl-4-N-[(4-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine
SMILESCCNc1cc2ncnc(NCc3ccc(C)cc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N5O2/c1-3-19-16-9-15-14(8-17(16)23(24)25)18(22-11-21-15)20-10-13-6-4-12(2)5-7-13/h4-9,11,19H,3,10H2,1-2H3,(H,20,21,22)
InChIKeyHNFZWBWZZLCSDL-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.89
Rot. Bonds6

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

7-N-ethyl-4-N-[(4-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine (PubChem CID 22921892) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 7-N-ethyl-4-N-[(4-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine.

Molecular Properties

Compound Name7-N-ethyl-4-N-[(4-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine
PubChem CID22921892
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name7-N-ethyl-4-N-[(4-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine
SMILESCCNc1cc2ncnc(NCc3ccc(C)cc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N5O2/c1-3-19-16-9-15-14(8-17(16)23(24)25)18(22-11-21-15)20-10-13-6-4-12(2)5-7-13/h4-9,11,19H,3,10H2,1-2H3,(H,20,21,22)
InChIKeyHNFZWBWZZLCSDL-UHFFFAOYSA-N
XLogP3.89
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.89
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-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine
CID 22921739
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
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
4-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 23293018

Frequently Asked Questions

What is the IUPAC name of 7-N-ethyl-4-N-[(4-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine?
The IUPAC name of 7-N-ethyl-4-N-[(4-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine (CID 22921892) is 7-N-ethyl-4-N-[(4-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine.
What is the SMILES notation for 7-N-ethyl-4-N-[(4-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine?
The canonical SMILES for 7-N-ethyl-4-N-[(4-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine is CCNc1cc2ncnc(NCc3ccc(C)cc3)c2cc1[N+](=O)[O-].
What is the InChIKey of 7-N-ethyl-4-N-[(4-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine?
The InChIKey is HNFZWBWZZLCSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-3-19-16-9-15-14(8-17(16)23(24)25)18(22-11-21-15)20-10-13-6-4-12(2)5-7-13/h4-9,11,19H,3,10H2,1-2H3,(H,20,21,22).
What are the key properties of 7-N-ethyl-4-N-[(4-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine?
7-N-ethyl-4-N-[(4-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine has a molecular weight of 337.38 g/mol, XLogP of 3.89, 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-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine is sourced from PubChem (CID 22921892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).