2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid

C17H12BrF2N5O5 — CID 69309002

IUPAC2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
SMILESO=C(O)NCCOc1cc2ncnc(Nc3ccc(Br)c(F)c3F)c2cc1[N+](=O)[O-]
InChIInChI=1S/C17H12BrF2N5O5/c18-9-1-2-10(15(20)14(9)19)24-16-8-5-12(25(28)29)13(6-11(8)22-7-23-16)30-4-3-21-17(26)27/h1-2,5-7,21H,3-4H2,(H,26,27)(H,22,23,24)
InChIKeyUGSZEKFEECBERR-UHFFFAOYSA-N
MW484.21 g/mol
LogP3.97
Rot. Bonds7

About 2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid

2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid (PubChem CID 69309002) has the molecular formula C17H12BrF2N5O5 and a molecular weight of 484.21 g/mol. Its IUPAC name is 2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid.

Molecular Properties

Compound Name2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
PubChem CID69309002
Molecular FormulaC17H12BrF2N5O5
Molecular Weight484.21 g/mol
Exact Mass483.00
IUPAC Name2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
SMILESO=C(O)NCCOc1cc2ncnc(Nc3ccc(Br)c(F)c3F)c2cc1[N+](=O)[O-]
InChIInChI=1S/C17H12BrF2N5O5/c18-9-1-2-10(15(20)14(9)19)24-16-8-5-12(25(28)29)13(6-11(8)22-7-23-16)30-4-3-21-17(26)27/h1-2,5-7,21H,3-4H2,(H,26,27)(H,22,23,24)
InChIKeyUGSZEKFEECBERR-UHFFFAOYSA-N
XLogP3.97
TPSA139.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.21
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid?
The IUPAC name of 2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid (CID 69309002) is 2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid.
What is the SMILES notation for 2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid?
The canonical SMILES for 2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid is O=C(O)NCCOc1cc2ncnc(Nc3ccc(Br)c(F)c3F)c2cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid?
The InChIKey is UGSZEKFEECBERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF2N5O5/c18-9-1-2-10(15(20)14(9)19)24-16-8-5-12(25(28)29)13(6-11(8)22-7-23-16)30-4-3-21-17(26)27/h1-2,5-7,21H,3-4H2,(H,26,27)(H,22,23,24).
What are the key properties of 2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid?
2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid has a molecular weight of 484.21 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid is sourced from PubChem (CID 69309002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).