4-amino-2-tert-butyl-8-iodo-6-methoxyquinazolin-7-ol

C13H16IN3O2 — CID 138627756

IUPAC4-amino-2-tert-butyl-8-iodo-6-methoxyquinazolin-7-ol
SMILESCOc1cc2c(N)nc(C(C)(C)C)nc2c(I)c1O
InChIInChI=1S/C13H16IN3O2/c1-13(2,3)12-16-9-6(11(15)17-12)5-7(19-4)10(18)8(9)14/h5,18H,1-4H3,(H2,15,16,17)
InChIKeyYXKBMXYYIGXVLH-UHFFFAOYSA-N
MW373.19 g/mol
LogP2.83
Rot. Bonds1

About 4-amino-2-tert-butyl-8-iodo-6-methoxyquinazolin-7-ol

4-amino-2-tert-butyl-8-iodo-6-methoxyquinazolin-7-ol (PubChem CID 138627756) has the molecular formula C13H16IN3O2 and a molecular weight of 373.19 g/mol. Its IUPAC name is 4-amino-2-tert-butyl-8-iodo-6-methoxyquinazolin-7-ol.

Molecular Properties

Compound Name4-amino-2-tert-butyl-8-iodo-6-methoxyquinazolin-7-ol
PubChem CID138627756
Molecular FormulaC13H16IN3O2
Molecular Weight373.19 g/mol
Exact Mass373.03
IUPAC Name4-amino-2-tert-butyl-8-iodo-6-methoxyquinazolin-7-ol
SMILESCOc1cc2c(N)nc(C(C)(C)C)nc2c(I)c1O
InChIInChI=1S/C13H16IN3O2/c1-13(2,3)12-16-9-6(11(15)17-12)5-7(19-4)10(18)8(9)14/h5,18H,1-4H3,(H2,15,16,17)
InChIKeyYXKBMXYYIGXVLH-UHFFFAOYSA-N
XLogP2.83
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-tert-butyl-8-iodo-6-methoxyquinazolin-7-ol?
The IUPAC name of 4-amino-2-tert-butyl-8-iodo-6-methoxyquinazolin-7-ol (CID 138627756) is 4-amino-2-tert-butyl-8-iodo-6-methoxyquinazolin-7-ol.
What is the SMILES notation for 4-amino-2-tert-butyl-8-iodo-6-methoxyquinazolin-7-ol?
The canonical SMILES for 4-amino-2-tert-butyl-8-iodo-6-methoxyquinazolin-7-ol is COc1cc2c(N)nc(C(C)(C)C)nc2c(I)c1O.
What is the InChIKey of 4-amino-2-tert-butyl-8-iodo-6-methoxyquinazolin-7-ol?
The InChIKey is YXKBMXYYIGXVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3O2/c1-13(2,3)12-16-9-6(11(15)17-12)5-7(19-4)10(18)8(9)14/h5,18H,1-4H3,(H2,15,16,17).
What are the key properties of 4-amino-2-tert-butyl-8-iodo-6-methoxyquinazolin-7-ol?
4-amino-2-tert-butyl-8-iodo-6-methoxyquinazolin-7-ol has a molecular weight of 373.19 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-tert-butyl-8-iodo-6-methoxyquinazolin-7-ol is sourced from PubChem (CID 138627756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).