7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine

C16H15N5O2 — CID 22921757

IUPAC7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine
SMILESCCNc1cc2ncnc(Nc3ccccc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O2/c1-2-17-14-9-13-12(8-15(14)21(22)23)16(19-10-18-13)20-11-6-4-3-5-7-11/h3-10,17H,2H2,1H3,(H,18,19,20)
InChIKeyNHGPTXQSDOMIHU-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.71
Rot. Bonds5

About 7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine

7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine (PubChem CID 22921757) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine.

Molecular Properties

Compound Name7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine
PubChem CID22921757
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine
SMILESCCNc1cc2ncnc(Nc3ccccc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O2/c1-2-17-14-9-13-12(8-15(14)21(22)23)16(19-10-18-13)20-11-6-4-3-5-7-11/h3-10,17H,2H2,1H3,(H,18,19,20)
InChIKeyNHGPTXQSDOMIHU-UHFFFAOYSA-N
XLogP3.71
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.71
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-6-nitro-4-N-[phenyl(pyridin-2-yl)methyl]quinazoline-4,7-diamine
CID 22921943
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
6-chloro-7-nitro-N-phenylquinazolin-4-amine
CID 141449304
7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine
CID 22921739
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-methyl-6-nitro-N-(4-phenoxyphenyl)quinazolin-4-amine
CID 167668769
4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 54491828
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-6-nitro-4-N-phenylquinazoline-4,7-diamine?
The IUPAC name of 7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine (CID 22921757) is 7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine.
What is the SMILES notation for 7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine?
The canonical SMILES for 7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine is CCNc1cc2ncnc(Nc3ccccc3)c2cc1[N+](=O)[O-].
What is the InChIKey of 7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine?
The InChIKey is NHGPTXQSDOMIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-2-17-14-9-13-12(8-15(14)21(22)23)16(19-10-18-13)20-11-6-4-3-5-7-11/h3-10,17H,2H2,1H3,(H,18,19,20).
What are the key properties of 7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine?
7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine has a molecular weight of 309.33 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine is sourced from PubChem (CID 22921757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).