N-[7-(2-aminoethoxy)-6-nitroquinazolin-4-yl]-4-bromo-2,3-difluorobenzamide

C17H12BrF2N5O4 — CID 69100728

IUPACN-[7-(2-aminoethoxy)-6-nitroquinazolin-4-yl]-4-bromo-2,3-difluorobenzamide
SMILESNCCOc1cc2ncnc(NC(=O)c3ccc(Br)c(F)c3F)c2cc1[N+](=O)[O-]
InChIInChI=1S/C17H12BrF2N5O4/c18-10-2-1-8(14(19)15(10)20)17(26)24-16-9-5-12(25(27)28)13(29-4-3-21)6-11(9)22-7-23-16/h1-2,5-7H,3-4,21H2,(H,22,23,24,26)
InChIKeyYEYODCSIHLIKRR-UHFFFAOYSA-N
MW468.21 g/mol
LogP3.17
Rot. Bonds6

About N-[7-(2-aminoethoxy)-6-nitroquinazolin-4-yl]-4-bromo-2,3-difluorobenzamide

N-[7-(2-aminoethoxy)-6-nitroquinazolin-4-yl]-4-bromo-2,3-difluorobenzamide (PubChem CID 69100728) has the molecular formula C17H12BrF2N5O4 and a molecular weight of 468.21 g/mol. Its IUPAC name is N-[7-(2-aminoethoxy)-6-nitroquinazolin-4-yl]-4-bromo-2,3-difluorobenzamide.

Molecular Properties

Compound NameN-[7-(2-aminoethoxy)-6-nitroquinazolin-4-yl]-4-bromo-2,3-difluorobenzamide
PubChem CID69100728
Molecular FormulaC17H12BrF2N5O4
Molecular Weight468.21 g/mol
Exact Mass467.00
IUPAC NameN-[7-(2-aminoethoxy)-6-nitroquinazolin-4-yl]-4-bromo-2,3-difluorobenzamide
SMILESNCCOc1cc2ncnc(NC(=O)c3ccc(Br)c(F)c3F)c2cc1[N+](=O)[O-]
InChIInChI=1S/C17H12BrF2N5O4/c18-10-2-1-8(14(19)15(10)20)17(26)24-16-9-5-12(25(27)28)13(29-4-3-21)6-11(9)22-7-23-16/h1-2,5-7H,3-4,21H2,(H,22,23,24,26)
InChIKeyYEYODCSIHLIKRR-UHFFFAOYSA-N
XLogP3.17
TPSA133.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.21
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

7-(2-aminoethoxy)-N-(4-bromo-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 69100203
7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 87694366
2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69309002
N-[2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]-4-(dimethylamino)butanamide
CID 69101264
2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69100575
tert-butyl N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate
CID 91012570
N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine
CID 18753423
3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropan-1-ol
CID 22269958
5-[[7-(2-acetamidoethoxy)-6-nitroquinazolin-4-yl]amino]-2,4-difluoro-N-methylbenzamide
CID 69100239
[4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid
CID 69109301
2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69100660
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 N-[7-(2-aminoethoxy)-6-nitroquinazolin-4-yl]-4-bromo-2,3-difluorobenzamide?
The IUPAC name of N-[7-(2-aminoethoxy)-6-nitroquinazolin-4-yl]-4-bromo-2,3-difluorobenzamide (CID 69100728) is N-[7-(2-aminoethoxy)-6-nitroquinazolin-4-yl]-4-bromo-2,3-difluorobenzamide.
What is the SMILES notation for N-[7-(2-aminoethoxy)-6-nitroquinazolin-4-yl]-4-bromo-2,3-difluorobenzamide?
The canonical SMILES for N-[7-(2-aminoethoxy)-6-nitroquinazolin-4-yl]-4-bromo-2,3-difluorobenzamide is NCCOc1cc2ncnc(NC(=O)c3ccc(Br)c(F)c3F)c2cc1[N+](=O)[O-].
What is the InChIKey of N-[7-(2-aminoethoxy)-6-nitroquinazolin-4-yl]-4-bromo-2,3-difluorobenzamide?
The InChIKey is YEYODCSIHLIKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF2N5O4/c18-10-2-1-8(14(19)15(10)20)17(26)24-16-9-5-12(25(27)28)13(29-4-3-21)6-11(9)22-7-23-16/h1-2,5-7H,3-4,21H2,(H,22,23,24,26).
What are the key properties of N-[7-(2-aminoethoxy)-6-nitroquinazolin-4-yl]-4-bromo-2,3-difluorobenzamide?
N-[7-(2-aminoethoxy)-6-nitroquinazolin-4-yl]-4-bromo-2,3-difluorobenzamide has a molecular weight of 468.21 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-aminoethoxy)-6-nitroquinazolin-4-yl]-4-bromo-2,3-difluorobenzamide is sourced from PubChem (CID 69100728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).