4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine

C27H32N6O2 — CID 54491828

IUPAC4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
SMILESCCNc1cc2ncnc(NCc3ccccc3NC34CC5CC(CC(C5)C3)C4)c2cc1[N+](=O)[O-]
InChIInChI=1S/C27H32N6O2/c1-2-28-24-11-23-21(10-25(24)33(34)35)26(31-16-30-23)29-15-20-5-3-4-6-22(20)32-27-12-17-7-18(13-27)9-19(8-17)14-27/h3-6,10-11,16-19,28,32H,2,7-9,12-15H2,1H3,(H,29,30,31)
InChIKeyXWGULOLGWHIFBL-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.96
Rot. Bonds8

About 4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine

4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine (PubChem CID 54491828) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine.

Molecular Properties

Compound Name4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
PubChem CID54491828
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
SMILESCCNc1cc2ncnc(NCc3ccccc3NC34CC5CC(CC(C5)C3)C4)c2cc1[N+](=O)[O-]
InChIInChI=1S/C27H32N6O2/c1-2-28-24-11-23-21(10-25(24)33(34)35)26(31-16-30-23)29-15-20-5-3-4-6-22(20)32-27-12-17-7-18(13-27)9-19(8-17)14-27/h3-6,10-11,16-19,28,32H,2,7-9,12-15H2,1H3,(H,29,30,31)
InChIKeyXWGULOLGWHIFBL-UHFFFAOYSA-N
XLogP5.96
TPSA105.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[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-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-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-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-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine?
The IUPAC name of 4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine (CID 54491828) is 4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine.
What is the SMILES notation for 4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine?
The canonical SMILES for 4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine is CCNc1cc2ncnc(NCc3ccccc3NC34CC5CC(CC(C5)C3)C4)c2cc1[N+](=O)[O-].
What is the InChIKey of 4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine?
The InChIKey is XWGULOLGWHIFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-2-28-24-11-23-21(10-25(24)33(34)35)26(31-16-30-23)29-15-20-5-3-4-6-22(20)32-27-12-17-7-18(13-27)9-19(8-17)14-27/h3-6,10-11,16-19,28,32H,2,7-9,12-15H2,1H3,(H,29,30,31).
What are the key properties of 4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine?
4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine has a molecular weight of 472.59 g/mol, XLogP of 5.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine is sourced from PubChem (CID 54491828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).