N-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide

C19H17BrFN5O4 — CID 69101001

IUPACN-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1[N+](=O)[O-]
InChIInChI=1S/C19H17BrFN5O4/c1-10(24-11(2)27)8-30-18-7-16-13(6-17(18)26(28)29)19(23-9-22-16)25-15-4-3-12(20)5-14(15)21/h3-7,9-10H,8H2,1-2H3,(H,24,27)(H,22,23,25)/t10-/m0/s1
InChIKeyDAESVHKTOIDZAT-JTQLQIEISA-N
MW478.28 g/mol
LogP4.09
Rot. Bonds7

About N-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide (PubChem CID 69101001) has the molecular formula C19H17BrFN5O4 and a molecular weight of 478.28 g/mol. Its IUPAC name is N-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide
PubChem CID69101001
Molecular FormulaC19H17BrFN5O4
Molecular Weight478.28 g/mol
Exact Mass477.04
IUPAC NameN-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1[N+](=O)[O-]
InChIInChI=1S/C19H17BrFN5O4/c1-10(24-11(2)27)8-30-18-7-16-13(6-17(18)26(28)29)19(23-9-22-16)25-15-4-3-12(20)5-14(15)21/h3-7,9-10H,8H2,1-2H3,(H,24,27)(H,22,23,25)/t10-/m0/s1
InChIKeyDAESVHKTOIDZAT-JTQLQIEISA-N
XLogP4.09
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.28
LogP ≤ 54.09
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide (CID 69101001) is N-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1[N+](=O)[O-].
What is the InChIKey of N-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide?
The InChIKey is DAESVHKTOIDZAT-JTQLQIEISA-N. The full InChI is InChI=1S/C19H17BrFN5O4/c1-10(24-11(2)27)8-30-18-7-16-13(6-17(18)26(28)29)19(23-9-22-16)25-15-4-3-12(20)5-14(15)21/h3-7,9-10H,8H2,1-2H3,(H,24,27)(H,22,23,25)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide has a molecular weight of 478.28 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 69101001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).