N-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]sulfanylethyl]acetamide

C18H15BrFN5O3S — CID 69101061

IUPACN-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]sulfanylethyl]acetamide
SMILESCC(=O)NCCSc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1[N+](=O)[O-]
InChIInChI=1S/C18H15BrFN5O3S/c1-10(26)21-4-5-29-17-8-15-12(7-16(17)25(27)28)18(23-9-22-15)24-14-3-2-11(19)6-13(14)20/h2-3,6-9H,4-5H2,1H3,(H,21,26)(H,22,23,24)
InChIKeyZGNCGAWSSUQRQB-UHFFFAOYSA-N
MW480.32 g/mol
LogP4.41
Rot. Bonds7

About N-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]sulfanylethyl]acetamide

N-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]sulfanylethyl]acetamide (PubChem CID 69101061) has the molecular formula C18H15BrFN5O3S and a molecular weight of 480.32 g/mol. Its IUPAC name is N-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]sulfanylethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]sulfanylethyl]acetamide
PubChem CID69101061
Molecular FormulaC18H15BrFN5O3S
Molecular Weight480.32 g/mol
Exact Mass479.01
IUPAC NameN-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]sulfanylethyl]acetamide
SMILESCC(=O)NCCSc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1[N+](=O)[O-]
InChIInChI=1S/C18H15BrFN5O3S/c1-10(26)21-4-5-29-17-8-15-12(7-16(17)25(27)28)18(23-9-22-15)24-14-3-2-11(19)6-13(14)20/h2-3,6-9H,4-5H2,1H3,(H,21,26)(H,22,23,24)
InChIKeyZGNCGAWSSUQRQB-UHFFFAOYSA-N
XLogP4.41
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]sulfanylethyl]acetamide?
The IUPAC name of N-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]sulfanylethyl]acetamide (CID 69101061) is N-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]sulfanylethyl]acetamide.
What is the SMILES notation for N-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]sulfanylethyl]acetamide?
The canonical SMILES for N-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]sulfanylethyl]acetamide is CC(=O)NCCSc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]sulfanylethyl]acetamide?
The InChIKey is ZGNCGAWSSUQRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN5O3S/c1-10(26)21-4-5-29-17-8-15-12(7-16(17)25(27)28)18(23-9-22-15)24-14-3-2-11(19)6-13(14)20/h2-3,6-9H,4-5H2,1H3,(H,21,26)(H,22,23,24).
What are the key properties of N-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]sulfanylethyl]acetamide?
N-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]sulfanylethyl]acetamide has a molecular weight of 480.32 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]sulfanylethyl]acetamide is sourced from PubChem (CID 69101061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).