4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine

C22H19N5O2 — CID 22921781

IUPAC4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine
SMILESO=[N+]([O-])c1cc2c(NCc3ccccc3)ncnc2cc1NCc1ccccc1
InChIInChI=1S/C22H19N5O2/c28-27(29)21-11-18-19(12-20(21)23-13-16-7-3-1-4-8-16)25-15-26-22(18)24-14-17-9-5-2-6-10-17/h1-12,15,23H,13-14H2,(H,24,25,26)
InChIKeyZTSCVUUKMYUNRD-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.76
Rot. Bonds7

About 4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine

4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine (PubChem CID 22921781) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine.

Molecular Properties

Compound Name4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine
PubChem CID22921781
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine
SMILESO=[N+]([O-])c1cc2c(NCc3ccccc3)ncnc2cc1NCc1ccccc1
InChIInChI=1S/C22H19N5O2/c28-27(29)21-11-18-19(12-20(21)23-13-16-7-3-1-4-8-16)25-15-26-22(18)24-14-17-9-5-2-6-10-17/h1-12,15,23H,13-14H2,(H,24,25,26)
InChIKeyZTSCVUUKMYUNRD-UHFFFAOYSA-N
XLogP4.76
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.76
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

N-benzyl-7-methylsulfonyl-6-nitroquinazolin-4-amine
CID 24743147
7-N-ethyl-4-N-[(4-methylphenyl)methyl]-6-nitroquinazoline-4,7-diamine
CID 22921892
7-N-ethyl-4-N-[(4-fluorophenyl)methyl]-6-nitroquinazoline-4,7-diamine
CID 22921739
N-benzyl-6-nitroquinazolin-4-amine
CID 5328027
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-[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-chloro-N-[(3,4-difluorophenyl)methyl]-6-nitroquinazolin-4-amine
CID 10981027
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
N'-(7-chloro-6-nitroquinazolin-4-yl)-N-phenylethane-1,2-diamine
CID 70098751
4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 54491828

Frequently Asked Questions

What is the IUPAC name of 4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine?
The IUPAC name of 4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine (CID 22921781) is 4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine.
What is the SMILES notation for 4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine?
The canonical SMILES for 4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine is O=[N+]([O-])c1cc2c(NCc3ccccc3)ncnc2cc1NCc1ccccc1.
What is the InChIKey of 4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine?
The InChIKey is ZTSCVUUKMYUNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c28-27(29)21-11-18-19(12-20(21)23-13-16-7-3-1-4-8-16)25-15-26-22(18)24-14-17-9-5-2-6-10-17/h1-12,15,23H,13-14H2,(H,24,25,26).
What are the key properties of 4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine?
4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine has a molecular weight of 385.43 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,7-N-dibenzyl-6-nitroquinazoline-4,7-diamine is sourced from PubChem (CID 22921781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).