2-(4-methylpiperazin-1-yl)-6-nitro-4-phenoxyquinazoline

C19H19N5O3 — CID 14614959

IUPAC2-(4-methylpiperazin-1-yl)-6-nitro-4-phenoxyquinazoline
SMILESCN1CCN(c2nc(Oc3ccccc3)c3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C19H19N5O3/c1-22-9-11-23(12-10-22)19-20-17-8-7-14(24(25)26)13-16(17)18(21-19)27-15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3
InChIKeyHJCLRHJNFWXXIX-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.08
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)-6-nitro-4-phenoxyquinazoline

2-(4-methylpiperazin-1-yl)-6-nitro-4-phenoxyquinazoline (PubChem CID 14614959) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-6-nitro-4-phenoxyquinazoline.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-6-nitro-4-phenoxyquinazoline
PubChem CID14614959
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name2-(4-methylpiperazin-1-yl)-6-nitro-4-phenoxyquinazoline
SMILESCN1CCN(c2nc(Oc3ccccc3)c3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C19H19N5O3/c1-22-9-11-23(12-10-22)19-20-17-8-7-14(24(25)26)13-16(17)18(21-19)27-15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3
InChIKeyHJCLRHJNFWXXIX-UHFFFAOYSA-N
XLogP3.08
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
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

6-nitro-4-phenyl-2-piperidin-1-ylquinazoline
CID 2893917
[(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium
CID 6964409
4-(4-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-6-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072187
6-nitro-4-phenoxycinnoline
CID 22252590
5-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-5-oxopentanoic acid
CID 4860866
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-phenylmethanone;pyrimidine-4,6-diamine
CID 175327692
4-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine
CID 1350768
3-(4-methylpiperazin-1-yl)-5-nitro-1H-indazole
CID 10244398
(4-methylpiperazin-1-yl)-[5-nitro-3-(4-phenoxyphenyl)-1H-indol-2-yl]methanone
CID 122553590
4-[4-(furan-2-yl)-6-nitroquinolin-2-yl]piperazine-1-carbaldehyde
CID 86599783
4-chloro-2-(4-methylpiperazin-1-yl)quinazoline
CID 14614944
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-6-nitro-4-phenoxyquinazoline?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-6-nitro-4-phenoxyquinazoline (CID 14614959) is 2-(4-methylpiperazin-1-yl)-6-nitro-4-phenoxyquinazoline.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-6-nitro-4-phenoxyquinazoline?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-6-nitro-4-phenoxyquinazoline is CN1CCN(c2nc(Oc3ccccc3)c3cc([N+](=O)[O-])ccc3n2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-6-nitro-4-phenoxyquinazoline?
The InChIKey is HJCLRHJNFWXXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-22-9-11-23(12-10-22)19-20-17-8-7-14(24(25)26)13-16(17)18(21-19)27-15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-6-nitro-4-phenoxyquinazoline?
2-(4-methylpiperazin-1-yl)-6-nitro-4-phenoxyquinazoline has a molecular weight of 365.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-6-nitro-4-phenoxyquinazoline is sourced from PubChem (CID 14614959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).