7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine

C22H26N6O2 — CID 23293097

IUPAC7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine
SMILESCCNc1cc2ncnc(NCc3ccccc3N3CCCCC3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C22H26N6O2/c1-2-23-19-13-18-17(12-21(19)28(29)30)22(26-15-25-18)24-14-16-8-4-5-9-20(16)27-10-6-3-7-11-27/h4-5,8-9,12-13,15,23H,2-3,6-7,10-11,14H2,1H3,(H,24,25,26)
InChIKeyLKGLZIJIHQFWPJ-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.57
Rot. Bonds7

About 7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine

7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine (PubChem CID 23293097) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine.

Molecular Properties

Compound Name7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine
PubChem CID23293097
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine
SMILESCCNc1cc2ncnc(NCc3ccccc3N3CCCCC3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C22H26N6O2/c1-2-23-19-13-18-17(12-21(19)28(29)30)22(26-15-25-18)24-14-16-8-4-5-9-20(16)27-10-6-3-7-11-27/h4-5,8-9,12-13,15,23H,2-3,6-7,10-11,14H2,1H3,(H,24,25,26)
InChIKeyLKGLZIJIHQFWPJ-UHFFFAOYSA-N
XLogP4.57
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.57
H-Bond Donors ≤ 52
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-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 23293018
2-[4-[[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 21465385
4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol
CID 23293052
4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 54491828
[1-[2-[[[2-chloro-7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
CID 11123536
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
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
[1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
CID 139838757
4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine
CID 22921781

Frequently Asked Questions

What is the IUPAC name of 7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine?
The IUPAC name of 7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine (CID 23293097) is 7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine.
What is the SMILES notation for 7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine?
The canonical SMILES for 7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine is CCNc1cc2ncnc(NCc3ccccc3N3CCCCC3)c2cc1[N+](=O)[O-].
What is the InChIKey of 7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine?
The InChIKey is LKGLZIJIHQFWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-2-23-19-13-18-17(12-21(19)28(29)30)22(26-15-25-18)24-14-16-8-4-5-9-20(16)27-10-6-3-7-11-27/h4-5,8-9,12-13,15,23H,2-3,6-7,10-11,14H2,1H3,(H,24,25,26).
What are the key properties of 7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine?
7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine has a molecular weight of 406.49 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine is sourced from PubChem (CID 23293097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).