[4-(4-bromo-2,3,5,6-tetrafluoroanilino)-6-methoxyquinazolin-7-yl]methanol

C16H10BrF4N3O2 — CID 23569382

IUPAC[4-(4-bromo-2,3,5,6-tetrafluoroanilino)-6-methoxyquinazolin-7-yl]methanol
SMILESCOc1cc2c(Nc3c(F)c(F)c(Br)c(F)c3F)ncnc2cc1CO
InChIInChI=1S/C16H10BrF4N3O2/c1-26-9-3-7-8(2-6(9)4-25)22-5-23-16(7)24-15-13(20)11(18)10(17)12(19)14(15)21/h2-3,5,25H,4H2,1H3,(H,22,23,24)
InChIKeyDCSGFSYVRHRPDA-UHFFFAOYSA-N
MW432.17 g/mol
LogP4.19
Rot. Bonds4

About [4-(4-bromo-2,3,5,6-tetrafluoroanilino)-6-methoxyquinazolin-7-yl]methanol

[4-(4-bromo-2,3,5,6-tetrafluoroanilino)-6-methoxyquinazolin-7-yl]methanol (PubChem CID 23569382) has the molecular formula C16H10BrF4N3O2 and a molecular weight of 432.17 g/mol. Its IUPAC name is [4-(4-bromo-2,3,5,6-tetrafluoroanilino)-6-methoxyquinazolin-7-yl]methanol.

Molecular Properties

Compound Name[4-(4-bromo-2,3,5,6-tetrafluoroanilino)-6-methoxyquinazolin-7-yl]methanol
PubChem CID23569382
Molecular FormulaC16H10BrF4N3O2
Molecular Weight432.17 g/mol
Exact Mass430.99
IUPAC Name[4-(4-bromo-2,3,5,6-tetrafluoroanilino)-6-methoxyquinazolin-7-yl]methanol
SMILESCOc1cc2c(Nc3c(F)c(F)c(Br)c(F)c3F)ncnc2cc1CO
InChIInChI=1S/C16H10BrF4N3O2/c1-26-9-3-7-8(2-6(9)4-25)22-5-23-16(7)24-15-13(20)11(18)10(17)12(19)14(15)21/h2-3,5,25H,4H2,1H3,(H,22,23,24)
InChIKeyDCSGFSYVRHRPDA-UHFFFAOYSA-N
XLogP4.19
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.17
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-2,3,5,6-tetrafluoroanilino)-6-methoxyquinazolin-7-yl]methanol?
The IUPAC name of [4-(4-bromo-2,3,5,6-tetrafluoroanilino)-6-methoxyquinazolin-7-yl]methanol (CID 23569382) is [4-(4-bromo-2,3,5,6-tetrafluoroanilino)-6-methoxyquinazolin-7-yl]methanol.
What is the SMILES notation for [4-(4-bromo-2,3,5,6-tetrafluoroanilino)-6-methoxyquinazolin-7-yl]methanol?
The canonical SMILES for [4-(4-bromo-2,3,5,6-tetrafluoroanilino)-6-methoxyquinazolin-7-yl]methanol is COc1cc2c(Nc3c(F)c(F)c(Br)c(F)c3F)ncnc2cc1CO.
What is the InChIKey of [4-(4-bromo-2,3,5,6-tetrafluoroanilino)-6-methoxyquinazolin-7-yl]methanol?
The InChIKey is DCSGFSYVRHRPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF4N3O2/c1-26-9-3-7-8(2-6(9)4-25)22-5-23-16(7)24-15-13(20)11(18)10(17)12(19)14(15)21/h2-3,5,25H,4H2,1H3,(H,22,23,24).
What are the key properties of [4-(4-bromo-2,3,5,6-tetrafluoroanilino)-6-methoxyquinazolin-7-yl]methanol?
[4-(4-bromo-2,3,5,6-tetrafluoroanilino)-6-methoxyquinazolin-7-yl]methanol has a molecular weight of 432.17 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-2,3,5,6-tetrafluoroanilino)-6-methoxyquinazolin-7-yl]methanol is sourced from PubChem (CID 23569382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).