(2,4-diaminoquinazolin-6-yl)methyl 3-iodobenzoate

C16H13IN4O2 — CID 3008598

IUPAC(2,4-diaminoquinazolin-6-yl)methyl 3-iodobenzoate
SMILESNc1nc(N)c2cc(COC(=O)c3cccc(I)c3)ccc2n1
InChIInChI=1S/C16H13IN4O2/c17-11-3-1-2-10(7-11)15(22)23-8-9-4-5-13-12(6-9)14(18)21-16(19)20-13/h1-7H,8H2,(H4,18,19,20,21)
InChIKeyJAUSDPCFKKVSMI-UHFFFAOYSA-N
MW420.21 g/mol
LogP2.76
Rot. Bonds3

About (2,4-diaminoquinazolin-6-yl)methyl 3-iodobenzoate

(2,4-diaminoquinazolin-6-yl)methyl 3-iodobenzoate (PubChem CID 3008598) has the molecular formula C16H13IN4O2 and a molecular weight of 420.21 g/mol. Its IUPAC name is (2,4-diaminoquinazolin-6-yl)methyl 3-iodobenzoate.

Molecular Properties

Compound Name(2,4-diaminoquinazolin-6-yl)methyl 3-iodobenzoate
PubChem CID3008598
Molecular FormulaC16H13IN4O2
Molecular Weight420.21 g/mol
Exact Mass420.01
IUPAC Name(2,4-diaminoquinazolin-6-yl)methyl 3-iodobenzoate
SMILESNc1nc(N)c2cc(COC(=O)c3cccc(I)c3)ccc2n1
InChIInChI=1S/C16H13IN4O2/c17-11-3-1-2-10(7-11)15(22)23-8-9-4-5-13-12(6-9)14(18)21-16(19)20-13/h1-7H,8H2,(H4,18,19,20,21)
InChIKeyJAUSDPCFKKVSMI-UHFFFAOYSA-N
XLogP2.76
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.21
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,4-diaminoquinazolin-6-yl)methyl 3-iodobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,4-diaminoquinazolin-6-yl)methyl 3-iodobenzoate?
The IUPAC name of (2,4-diaminoquinazolin-6-yl)methyl 3-iodobenzoate (CID 3008598) is (2,4-diaminoquinazolin-6-yl)methyl 3-iodobenzoate.
What is the SMILES notation for (2,4-diaminoquinazolin-6-yl)methyl 3-iodobenzoate?
The canonical SMILES for (2,4-diaminoquinazolin-6-yl)methyl 3-iodobenzoate is Nc1nc(N)c2cc(COC(=O)c3cccc(I)c3)ccc2n1.
What is the InChIKey of (2,4-diaminoquinazolin-6-yl)methyl 3-iodobenzoate?
The InChIKey is JAUSDPCFKKVSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN4O2/c17-11-3-1-2-10(7-11)15(22)23-8-9-4-5-13-12(6-9)14(18)21-16(19)20-13/h1-7H,8H2,(H4,18,19,20,21).
What are the key properties of (2,4-diaminoquinazolin-6-yl)methyl 3-iodobenzoate?
(2,4-diaminoquinazolin-6-yl)methyl 3-iodobenzoate has a molecular weight of 420.21 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diaminoquinazolin-6-yl)methyl 3-iodobenzoate is sourced from PubChem (CID 3008598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).