2-imidazol-1-yl-6,8-diiodo-N-(2-methoxyethyl)quinazolin-4-amine;dihydrochloride

C14H15Cl2I2N5O — CID 19392217

IUPAC2-imidazol-1-yl-6,8-diiodo-N-(2-methoxyethyl)quinazolin-4-amine;dihydrochloride
SMILESCOCCNc1nc(-n2ccnc2)nc2c(I)cc(I)cc12.Cl.Cl
InChIInChI=1S/C14H13I2N5O.2ClH/c1-22-5-3-18-13-10-6-9(15)7-11(16)12(10)19-14(20-13)21-4-2-17-8-21;;/h2,4,6-8H,3,5H2,1H3,(H,18,19,20);2*1H
InChIKeyUTGYVKZEOSPVPG-UHFFFAOYSA-N
MW594.02 g/mol
LogP3.93
Rot. Bonds5

About 2-imidazol-1-yl-6,8-diiodo-N-(2-methoxyethyl)quinazolin-4-amine;dihydrochloride

2-imidazol-1-yl-6,8-diiodo-N-(2-methoxyethyl)quinazolin-4-amine;dihydrochloride (PubChem CID 19392217) has the molecular formula C14H15Cl2I2N5O and a molecular weight of 594.02 g/mol. Its IUPAC name is 2-imidazol-1-yl-6,8-diiodo-N-(2-methoxyethyl)quinazolin-4-amine;dihydrochloride.

Molecular Properties

Compound Name2-imidazol-1-yl-6,8-diiodo-N-(2-methoxyethyl)quinazolin-4-amine;dihydrochloride
PubChem CID19392217
Molecular FormulaC14H15Cl2I2N5O
Molecular Weight594.02 g/mol
Exact Mass592.87
IUPAC Name2-imidazol-1-yl-6,8-diiodo-N-(2-methoxyethyl)quinazolin-4-amine;dihydrochloride
SMILESCOCCNc1nc(-n2ccnc2)nc2c(I)cc(I)cc12.Cl.Cl
InChIInChI=1S/C14H13I2N5O.2ClH/c1-22-5-3-18-13-10-6-9(15)7-11(16)12(10)19-14(20-13)21-4-2-17-8-21;;/h2,4,6-8H,3,5H2,1H3,(H,18,19,20);2*1H
InChIKeyUTGYVKZEOSPVPG-UHFFFAOYSA-N
XLogP3.93
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.02
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-6,8-diiodo-N-(2-methoxyethyl)quinazolin-4-amine;dihydrochloride?
The IUPAC name of 2-imidazol-1-yl-6,8-diiodo-N-(2-methoxyethyl)quinazolin-4-amine;dihydrochloride (CID 19392217) is 2-imidazol-1-yl-6,8-diiodo-N-(2-methoxyethyl)quinazolin-4-amine;dihydrochloride.
What is the SMILES notation for 2-imidazol-1-yl-6,8-diiodo-N-(2-methoxyethyl)quinazolin-4-amine;dihydrochloride?
The canonical SMILES for 2-imidazol-1-yl-6,8-diiodo-N-(2-methoxyethyl)quinazolin-4-amine;dihydrochloride is COCCNc1nc(-n2ccnc2)nc2c(I)cc(I)cc12.Cl.Cl.
What is the InChIKey of 2-imidazol-1-yl-6,8-diiodo-N-(2-methoxyethyl)quinazolin-4-amine;dihydrochloride?
The InChIKey is UTGYVKZEOSPVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13I2N5O.2ClH/c1-22-5-3-18-13-10-6-9(15)7-11(16)12(10)19-14(20-13)21-4-2-17-8-21;;/h2,4,6-8H,3,5H2,1H3,(H,18,19,20);2*1H.
What are the key properties of 2-imidazol-1-yl-6,8-diiodo-N-(2-methoxyethyl)quinazolin-4-amine;dihydrochloride?
2-imidazol-1-yl-6,8-diiodo-N-(2-methoxyethyl)quinazolin-4-amine;dihydrochloride has a molecular weight of 594.02 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-6,8-diiodo-N-(2-methoxyethyl)quinazolin-4-amine;dihydrochloride is sourced from PubChem (CID 19392217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).