1-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl methanesulfonate

C19H19BrN4O6S — CID 57217161

IUPAC1-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl methanesulfonate
SMILESCCCC(Oc1cc2ncnc(Nc3cccc(Br)c3)c2cc1[N+](=O)[O-])OS(C)(=O)=O
InChIInChI=1S/C19H19BrN4O6S/c1-3-5-18(30-31(2,27)28)29-17-10-15-14(9-16(17)24(25)26)19(22-11-21-15)23-13-7-4-6-12(20)8-13/h4,6-11,18H,3,5H2,1-2H3,(H,21,22,23)
InChIKeyFLHMNENYLZGEPZ-UHFFFAOYSA-N
MW511.35 g/mol
LogP4.53
Rot. Bonds9

About 1-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl methanesulfonate

1-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl methanesulfonate (PubChem CID 57217161) has the molecular formula C19H19BrN4O6S and a molecular weight of 511.35 g/mol. Its IUPAC name is 1-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl methanesulfonate.

Molecular Properties

Compound Name1-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl methanesulfonate
PubChem CID57217161
Molecular FormulaC19H19BrN4O6S
Molecular Weight511.35 g/mol
Exact Mass510.02
IUPAC Name1-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl methanesulfonate
SMILESCCCC(Oc1cc2ncnc(Nc3cccc(Br)c3)c2cc1[N+](=O)[O-])OS(C)(=O)=O
InChIInChI=1S/C19H19BrN4O6S/c1-3-5-18(30-31(2,27)28)29-17-10-15-14(9-16(17)24(25)26)19(22-11-21-15)23-13-7-4-6-12(20)8-13/h4,6-11,18H,3,5H2,1-2H3,(H,21,22,23)
InChIKeyFLHMNENYLZGEPZ-UHFFFAOYSA-N
XLogP4.53
TPSA133.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.35
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropan-1-ol
CID 22269958
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
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-(5-bromo-2-methoxyphenyl)-7-methoxy-6-nitroquinazolin-4-amine
CID 166086413
4-(3-bromoanilino)-7-(111C)methoxyquinazolin-6-ol
CID 11142491
N-(3-bromophenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
CID 169427940
7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine
CID 22921757
[4-(3-methyl-4-phenoxyanilino)-6-nitroquinazolin-7-yl] trifluoromethanesulfonate
CID 146470038
4-(3-bromoanilino)-6-methoxyquinazolin-7-ol
CID 135533250
N-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide
CID 69101001

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl methanesulfonate?
The IUPAC name of 1-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl methanesulfonate (CID 57217161) is 1-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl methanesulfonate.
What is the SMILES notation for 1-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl methanesulfonate?
The canonical SMILES for 1-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl methanesulfonate is CCCC(Oc1cc2ncnc(Nc3cccc(Br)c3)c2cc1[N+](=O)[O-])OS(C)(=O)=O.
What is the InChIKey of 1-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl methanesulfonate?
The InChIKey is FLHMNENYLZGEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O6S/c1-3-5-18(30-31(2,27)28)29-17-10-15-14(9-16(17)24(25)26)19(22-11-21-15)23-13-7-4-6-12(20)8-13/h4,6-11,18H,3,5H2,1-2H3,(H,21,22,23).
What are the key properties of 1-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl methanesulfonate?
1-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl methanesulfonate has a molecular weight of 511.35 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl methanesulfonate is sourced from PubChem (CID 57217161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).