N-(1,3-benzodioxol-5-yl)-6-nitro-7-piperazin-1-ylquinazolin-4-amine

C19H18N6O4 — CID 11728952

IUPACN-(1,3-benzodioxol-5-yl)-6-nitro-7-piperazin-1-ylquinazolin-4-amine
SMILESO=[N+]([O-])c1cc2c(Nc3ccc4c(c3)OCO4)ncnc2cc1N1CCNCC1
InChIInChI=1S/C19H18N6O4/c26-25(27)16-8-13-14(9-15(16)24-5-3-20-4-6-24)21-10-22-19(13)23-12-1-2-17-18(7-12)29-11-28-17/h1-2,7-10,20H,3-6,11H2,(H,21,22,23)
InChIKeyYCWSYROPJLIHGA-UHFFFAOYSA-N
MW394.39 g/mol
LogP2.42
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-6-nitro-7-piperazin-1-ylquinazolin-4-amine

N-(1,3-benzodioxol-5-yl)-6-nitro-7-piperazin-1-ylquinazolin-4-amine (PubChem CID 11728952) has the molecular formula C19H18N6O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-nitro-7-piperazin-1-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-nitro-7-piperazin-1-ylquinazolin-4-amine
PubChem CID11728952
Molecular FormulaC19H18N6O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-nitro-7-piperazin-1-ylquinazolin-4-amine
SMILESO=[N+]([O-])c1cc2c(Nc3ccc4c(c3)OCO4)ncnc2cc1N1CCNCC1
InChIInChI=1S/C19H18N6O4/c26-25(27)16-8-13-14(9-15(16)24-5-3-20-4-6-24)21-10-22-19(13)23-12-1-2-17-18(7-12)29-11-28-17/h1-2,7-10,20H,3-6,11H2,(H,21,22,23)
InChIKeyYCWSYROPJLIHGA-UHFFFAOYSA-N
XLogP2.42
TPSA114.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(1,3-benzodioxol-5-yl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 23480617
ethyl 2-[1,3-benzodioxol-5-ylmethyl-(6-nitro-7-piperazin-1-ylquinazolin-4-yl)amino]acetate
CID 101258378
N-[3-(2-fluorophenyl)propyl]-6-nitro-7-piperazin-1-ylquinazolin-4-amine
CID 70102462
N-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 23480600
N-(2-methylphenyl)-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine
CID 141449332
N-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine
CID 21329304
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23480629
6-N-(1,3-benzodioxol-5-yl)-4-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23480612
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
N-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine
CID 21329321
6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23480532
4-([1,3]dioxolo[4,5-g]quinazolin-8-ylamino)phenol
CID 19963156

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-nitro-7-piperazin-1-ylquinazolin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-nitro-7-piperazin-1-ylquinazolin-4-amine (CID 11728952) is N-(1,3-benzodioxol-5-yl)-6-nitro-7-piperazin-1-ylquinazolin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-nitro-7-piperazin-1-ylquinazolin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-nitro-7-piperazin-1-ylquinazolin-4-amine is O=[N+]([O-])c1cc2c(Nc3ccc4c(c3)OCO4)ncnc2cc1N1CCNCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-nitro-7-piperazin-1-ylquinazolin-4-amine?
The InChIKey is YCWSYROPJLIHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4/c26-25(27)16-8-13-14(9-15(16)24-5-3-20-4-6-24)21-10-22-19(13)23-12-1-2-17-18(7-12)29-11-28-17/h1-2,7-10,20H,3-6,11H2,(H,21,22,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-nitro-7-piperazin-1-ylquinazolin-4-amine?
N-(1,3-benzodioxol-5-yl)-6-nitro-7-piperazin-1-ylquinazolin-4-amine has a molecular weight of 394.39 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-nitro-7-piperazin-1-ylquinazolin-4-amine is sourced from PubChem (CID 11728952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).