4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol

C21H26N6O3 — CID 23293052

IUPAC4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol
SMILESCCNc1cc2ncnc(NCc3ccccc3NCCCCO)c2cc1[N+](=O)[O-]
InChIInChI=1S/C21H26N6O3/c1-2-22-19-12-18-16(11-20(19)27(29)30)21(26-14-25-18)24-13-15-7-3-4-8-17(15)23-9-5-6-10-28/h3-4,7-8,11-12,14,22-23,28H,2,5-6,9-10,13H2,1H3,(H,24,25,26)
InChIKeyWEYYLESHXYTTFE-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.77
Rot. Bonds11

About 4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol

4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol (PubChem CID 23293052) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol.

Molecular Properties

Compound Name4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol
PubChem CID23293052
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol
SMILESCCNc1cc2ncnc(NCc3ccccc3NCCCCO)c2cc1[N+](=O)[O-]
InChIInChI=1S/C21H26N6O3/c1-2-22-19-12-18-16(11-20(19)27(29)30)21(26-14-25-18)24-13-15-7-3-4-8-17(15)23-9-5-6-10-28/h3-4,7-8,11-12,14,22-23,28H,2,5-6,9-10,13H2,1H3,(H,24,25,26)
InChIKeyWEYYLESHXYTTFE-UHFFFAOYSA-N
XLogP3.77
TPSA125.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol with MolForge

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Related Compounds

4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 54491828
7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine
CID 23293097
7-N-ethyl-4-N-[(4-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine
CID 22921892
7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine
CID 22921757
7-N-ethyl-6-nitro-4-N-(thiophen-2-ylmethyl)quinazoline-4,7-diamine
CID 22921847
4-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 23293018
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
2-[4-[[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 21465385
4-N-(cyclohexylmethyl)-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 22921725
7-N-ethyl-6-nitro-4-N-[phenyl(pyridin-2-yl)methyl]quinazoline-4,7-diamine
CID 22921943
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 4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol?
The IUPAC name of 4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol (CID 23293052) is 4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol.
What is the SMILES notation for 4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol?
The canonical SMILES for 4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol is CCNc1cc2ncnc(NCc3ccccc3NCCCCO)c2cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol?
The InChIKey is WEYYLESHXYTTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-2-22-19-12-18-16(11-20(19)27(29)30)21(26-14-25-18)24-13-15-7-3-4-8-17(15)23-9-5-6-10-28/h3-4,7-8,11-12,14,22-23,28H,2,5-6,9-10,13H2,1H3,(H,24,25,26).
What are the key properties of 4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol?
4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol has a molecular weight of 410.48 g/mol, XLogP of 3.77, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol is sourced from PubChem (CID 23293052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).