N-(3-bromophenyl)-6-nitro-7-piperidin-4-yloxyquinazolin-4-amine

C19H18BrN5O3 — CID 22270194

IUPACN-(3-bromophenyl)-6-nitro-7-piperidin-4-yloxyquinazolin-4-amine
SMILESO=[N+]([O-])c1cc2c(Nc3cccc(Br)c3)ncnc2cc1OC1CCNCC1
InChIInChI=1S/C19H18BrN5O3/c20-12-2-1-3-13(8-12)24-19-15-9-17(25(26)27)18(10-16(15)22-11-23-19)28-14-4-6-21-7-5-14/h1-3,8-11,14,21H,4-7H2,(H,22,23,24)
InChIKeyIICWZQMYAIBAHZ-UHFFFAOYSA-N
MW444.29 g/mol
LogP4.17
Rot. Bonds5

About N-(3-bromophenyl)-6-nitro-7-piperidin-4-yloxyquinazolin-4-amine

N-(3-bromophenyl)-6-nitro-7-piperidin-4-yloxyquinazolin-4-amine (PubChem CID 22270194) has the molecular formula C19H18BrN5O3 and a molecular weight of 444.29 g/mol. Its IUPAC name is N-(3-bromophenyl)-6-nitro-7-piperidin-4-yloxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-6-nitro-7-piperidin-4-yloxyquinazolin-4-amine
PubChem CID22270194
Molecular FormulaC19H18BrN5O3
Molecular Weight444.29 g/mol
Exact Mass443.06
IUPAC NameN-(3-bromophenyl)-6-nitro-7-piperidin-4-yloxyquinazolin-4-amine
SMILESO=[N+]([O-])c1cc2c(Nc3cccc(Br)c3)ncnc2cc1OC1CCNCC1
InChIInChI=1S/C19H18BrN5O3/c20-12-2-1-3-13(8-12)24-19-15-9-17(25(26)27)18(10-16(15)22-11-23-19)28-14-4-6-21-7-5-14/h1-3,8-11,14,21H,4-7H2,(H,22,23,24)
InChIKeyIICWZQMYAIBAHZ-UHFFFAOYSA-N
XLogP4.17
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 54.17
H-Bond Donors ≤ 52
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

3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropan-1-ol
CID 22269958
1-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl methanesulfonate
CID 57217161
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
1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128049
N-(5-bromo-2-methoxyphenyl)-7-methoxy-6-nitroquinazolin-4-amine
CID 166086413
ethyl 2-[4-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl-methylamino]acetate
CID 22270003
N-[4-(3-bromoanilino)-7-(1-piperidin-4-ylethoxy)quinazolin-6-yl]-2-fluoroprop-2-enamide
CID 90282676
N-(3-chloro-2-fluorophenyl)-6-nitro-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 163197476
4-(3-bromoanilino)-7-(111C)methoxyquinazolin-6-ol
CID 11142491
N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 59382779
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide
CID 71761875

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-6-nitro-7-piperidin-4-yloxyquinazolin-4-amine?
The IUPAC name of N-(3-bromophenyl)-6-nitro-7-piperidin-4-yloxyquinazolin-4-amine (CID 22270194) is N-(3-bromophenyl)-6-nitro-7-piperidin-4-yloxyquinazolin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-6-nitro-7-piperidin-4-yloxyquinazolin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-6-nitro-7-piperidin-4-yloxyquinazolin-4-amine is O=[N+]([O-])c1cc2c(Nc3cccc(Br)c3)ncnc2cc1OC1CCNCC1.
What is the InChIKey of N-(3-bromophenyl)-6-nitro-7-piperidin-4-yloxyquinazolin-4-amine?
The InChIKey is IICWZQMYAIBAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O3/c20-12-2-1-3-13(8-12)24-19-15-9-17(25(26)27)18(10-16(15)22-11-23-19)28-14-4-6-21-7-5-14/h1-3,8-11,14,21H,4-7H2,(H,22,23,24).
What are the key properties of N-(3-bromophenyl)-6-nitro-7-piperidin-4-yloxyquinazolin-4-amine?
N-(3-bromophenyl)-6-nitro-7-piperidin-4-yloxyquinazolin-4-amine has a molecular weight of 444.29 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-6-nitro-7-piperidin-4-yloxyquinazolin-4-amine is sourced from PubChem (CID 22270194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).