1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine

C12H13IN4 — CID 116648876

IUPAC1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2ncc(I)cn2)cc1
InChIInChI=1S/C12H13IN4/c1-17(2)11-5-3-10(4-6-11)16-12-14-7-9(13)8-15-12/h3-8H,1-2H3,(H,14,15,16)
InChIKeyZMRRVWNEMJEEHA-UHFFFAOYSA-N
MW340.17 g/mol
LogP2.89
Rot. Bonds3

About 1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine

1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine (PubChem CID 116648876) has the molecular formula C12H13IN4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
PubChem CID116648876
Molecular FormulaC12H13IN4
Molecular Weight340.17 g/mol
Exact Mass340.02
IUPAC Name1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2ncc(I)cn2)cc1
InChIInChI=1S/C12H13IN4/c1-17(2)11-5-3-10(4-6-11)16-12-14-7-9(13)8-15-12/h3-8H,1-2H3,(H,14,15,16)
InChIKeyZMRRVWNEMJEEHA-UHFFFAOYSA-N
XLogP2.89
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine 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 1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine (CID 116648876) is 1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine is CN(C)c1ccc(Nc2ncc(I)cn2)cc1.
What is the InChIKey of 1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The InChIKey is ZMRRVWNEMJEEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4/c1-17(2)11-5-3-10(4-6-11)16-12-14-7-9(13)8-15-12/h3-8H,1-2H3,(H,14,15,16).
What are the key properties of 1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine has a molecular weight of 340.17 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 116648876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).