4-(4-methylpiperazin-1-yl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazoline

C22H22N8O3 — CID 162645695

IUPAC4-(4-methylpiperazin-1-yl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazoline
SMILESCN1CCN(c2ncnc3ccc(OCc4cn(-c5ccccc5[N+](=O)[O-])nn4)cc23)CC1
InChIInChI=1S/C22H22N8O3/c1-27-8-10-28(11-9-27)22-18-12-17(6-7-19(18)23-15-24-22)33-14-16-13-29(26-25-16)20-4-2-3-5-21(20)30(31)32/h2-7,12-13,15H,8-11,14H2,1H3
InChIKeyMXTWKHLBYGAPKY-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.45
Rot. Bonds6

About 4-(4-methylpiperazin-1-yl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazoline

4-(4-methylpiperazin-1-yl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazoline (PubChem CID 162645695) has the molecular formula C22H22N8O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazoline.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazoline
PubChem CID162645695
Molecular FormulaC22H22N8O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name4-(4-methylpiperazin-1-yl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazoline
SMILESCN1CCN(c2ncnc3ccc(OCc4cn(-c5ccccc5[N+](=O)[O-])nn4)cc23)CC1
InChIInChI=1S/C22H22N8O3/c1-27-8-10-28(11-9-27)22-18-12-17(6-7-19(18)23-15-24-22)33-14-16-13-29(26-25-16)20-4-2-3-5-21(20)30(31)32/h2-7,12-13,15H,8-11,14H2,1H3
InChIKeyMXTWKHLBYGAPKY-UHFFFAOYSA-N
XLogP2.45
TPSA115.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazoline?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazoline (CID 162645695) is 4-(4-methylpiperazin-1-yl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazoline.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazoline?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazoline is CN1CCN(c2ncnc3ccc(OCc4cn(-c5ccccc5[N+](=O)[O-])nn4)cc23)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazoline?
The InChIKey is MXTWKHLBYGAPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O3/c1-27-8-10-28(11-9-27)22-18-12-17(6-7-19(18)23-15-24-22)33-14-16-13-29(26-25-16)20-4-2-3-5-21(20)30(31)32/h2-7,12-13,15H,8-11,14H2,1H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazoline?
4-(4-methylpiperazin-1-yl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazoline has a molecular weight of 446.47 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazoline is sourced from PubChem (CID 162645695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).