4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine

C12H14IN5 — CID 114258171

IUPAC4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
SMILESCNc1cc(Nc2cc(I)ccc2C)nc(N)n1
InChIInChI=1S/C12H14IN5/c1-7-3-4-8(13)5-9(7)16-11-6-10(15-2)17-12(14)18-11/h3-6H,1-2H3,(H4,14,15,16,17,18)
InChIKeyOWJTUWLQTSHDHZ-UHFFFAOYSA-N
MW355.18 g/mol
LogP2.76
Rot. Bonds3

About 4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine

4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine (PubChem CID 114258171) has the molecular formula C12H14IN5 and a molecular weight of 355.18 g/mol. Its IUPAC name is 4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
PubChem CID114258171
Molecular FormulaC12H14IN5
Molecular Weight355.18 g/mol
Exact Mass355.03
IUPAC Name4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
SMILESCNc1cc(Nc2cc(I)ccc2C)nc(N)n1
InChIInChI=1S/C12H14IN5/c1-7-3-4-8(13)5-9(7)16-11-6-10(15-2)17-12(14)18-11/h3-6H,1-2H3,(H4,14,15,16,17,18)
InChIKeyOWJTUWLQTSHDHZ-UHFFFAOYSA-N
XLogP2.76
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 52.76
H-Bond Donors ≤ 53
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-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine (CID 114258171) is 4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine is CNc1cc(Nc2cc(I)ccc2C)nc(N)n1.
What is the InChIKey of 4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine?
The InChIKey is OWJTUWLQTSHDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN5/c1-7-3-4-8(13)5-9(7)16-11-6-10(15-2)17-12(14)18-11/h3-6H,1-2H3,(H4,14,15,16,17,18).
What are the key properties of 4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine?
4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine has a molecular weight of 355.18 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 114258171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).