3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropan-1-ol

C17H15BrN4O4 — CID 22269958

IUPAC3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropan-1-ol
SMILESO=[N+]([O-])c1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCO
InChIInChI=1S/C17H15BrN4O4/c18-11-3-1-4-12(7-11)21-17-13-8-15(22(24)25)16(26-6-2-5-23)9-14(13)19-10-20-17/h1,3-4,7-10,23H,2,5-6H2,(H,19,20,21)
InChIKeyMEZPDMPKJCGVNO-UHFFFAOYSA-N
MW419.24 g/mol
LogP3.81
Rot. Bonds7

About 3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropan-1-ol

3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropan-1-ol (PubChem CID 22269958) has the molecular formula C17H15BrN4O4 and a molecular weight of 419.24 g/mol. Its IUPAC name is 3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropan-1-ol
PubChem CID22269958
Molecular FormulaC17H15BrN4O4
Molecular Weight419.24 g/mol
Exact Mass418.03
IUPAC Name3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropan-1-ol
SMILESO=[N+]([O-])c1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCO
InChIInChI=1S/C17H15BrN4O4/c18-11-3-1-4-12(7-11)21-17-13-8-15(22(24)25)16(26-6-2-5-23)9-14(13)19-10-20-17/h1,3-4,7-10,23H,2,5-6H2,(H,19,20,21)
InChIKeyMEZPDMPKJCGVNO-UHFFFAOYSA-N
XLogP3.81
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl-methylamino]acetate
CID 22270003
tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate
CID 22270179
N-(3-bromophenyl)-7-[3-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]propoxy]-6-nitroquinazolin-4-amine
CID 22270174
N-(3-bromophenyl)-6-nitro-7-piperidin-4-yloxyquinazolin-4-amine
CID 22270194
1-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl methanesulfonate
CID 57217161
3-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropan-1-ol
CID 22269993
7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 87694366
2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol
CID 10624089
2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69100575
N-(5-bromo-2-methoxyphenyl)-7-methoxy-6-nitroquinazolin-4-amine
CID 166086413
4-(3-bromoanilino)-7-(111C)methoxyquinazolin-6-ol
CID 11142491
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide
CID 71761875

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropan-1-ol?
The IUPAC name of 3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropan-1-ol (CID 22269958) is 3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropan-1-ol?
The canonical SMILES for 3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropan-1-ol is O=[N+]([O-])c1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCO.
What is the InChIKey of 3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropan-1-ol?
The InChIKey is MEZPDMPKJCGVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O4/c18-11-3-1-4-12(7-11)21-17-13-8-15(22(24)25)16(26-6-2-5-23)9-14(13)19-10-20-17/h1,3-4,7-10,23H,2,5-6H2,(H,19,20,21).
What are the key properties of 3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropan-1-ol?
3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropan-1-ol has a molecular weight of 419.24 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropan-1-ol is sourced from PubChem (CID 22269958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).