5-[(2-iodophenoxy)methyl]quinazoline-2,4-diamine

C15H13IN4O — CID 6918861

IUPAC5-[(2-iodophenoxy)methyl]quinazoline-2,4-diamine
SMILESNc1nc(N)c2c(COc3ccccc3I)cccc2n1
InChIInChI=1S/C15H13IN4O/c16-10-5-1-2-7-12(10)21-8-9-4-3-6-11-13(9)14(17)20-15(18)19-11/h1-7H,8H2,(H4,17,18,19,20)
InChIKeyNXQQBHSMBWBPHE-UHFFFAOYSA-N
MW392.20 g/mol
LogP2.98
Rot. Bonds3

About 5-[(2-iodophenoxy)methyl]quinazoline-2,4-diamine

5-[(2-iodophenoxy)methyl]quinazoline-2,4-diamine (PubChem CID 6918861) has the molecular formula C15H13IN4O and a molecular weight of 392.20 g/mol. Its IUPAC name is 5-[(2-iodophenoxy)methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-[(2-iodophenoxy)methyl]quinazoline-2,4-diamine
PubChem CID6918861
Molecular FormulaC15H13IN4O
Molecular Weight392.20 g/mol
Exact Mass392.01
IUPAC Name5-[(2-iodophenoxy)methyl]quinazoline-2,4-diamine
SMILESNc1nc(N)c2c(COc3ccccc3I)cccc2n1
InChIInChI=1S/C15H13IN4O/c16-10-5-1-2-7-12(10)21-8-9-4-3-6-11-13(9)14(17)20-15(18)19-11/h1-7H,8H2,(H4,17,18,19,20)
InChIKeyNXQQBHSMBWBPHE-UHFFFAOYSA-N
XLogP2.98
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 52.98
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 5-[(2-iodophenoxy)methyl]quinazoline-2,4-diamine?
The IUPAC name of 5-[(2-iodophenoxy)methyl]quinazoline-2,4-diamine (CID 6918861) is 5-[(2-iodophenoxy)methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 5-[(2-iodophenoxy)methyl]quinazoline-2,4-diamine?
The canonical SMILES for 5-[(2-iodophenoxy)methyl]quinazoline-2,4-diamine is Nc1nc(N)c2c(COc3ccccc3I)cccc2n1.
What is the InChIKey of 5-[(2-iodophenoxy)methyl]quinazoline-2,4-diamine?
The InChIKey is NXQQBHSMBWBPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN4O/c16-10-5-1-2-7-12(10)21-8-9-4-3-6-11-13(9)14(17)20-15(18)19-11/h1-7H,8H2,(H4,17,18,19,20).
What are the key properties of 5-[(2-iodophenoxy)methyl]quinazoline-2,4-diamine?
5-[(2-iodophenoxy)methyl]quinazoline-2,4-diamine has a molecular weight of 392.20 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-iodophenoxy)methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 6918861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).