2-N-(2-iodophenyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

C14H17IN6 — CID 80737478

IUPAC2-N-(2-iodophenyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(Nc2ccccc2I)nc(N2CCCC2)n1
InChIInChI=1S/C14H17IN6/c1-16-12-18-13(17-11-7-3-2-6-10(11)15)20-14(19-12)21-8-4-5-9-21/h2-3,6-7H,4-5,8-9H2,1H3,(H2,16,17,18,19,20)
InChIKeyOXUYRYQFRLERME-UHFFFAOYSA-N
MW396.24 g/mol
LogP2.86
Rot. Bonds4

About 2-N-(2-iodophenyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

2-N-(2-iodophenyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 80737478) has the molecular formula C14H17IN6 and a molecular weight of 396.24 g/mol. Its IUPAC name is 2-N-(2-iodophenyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-iodophenyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID80737478
Molecular FormulaC14H17IN6
Molecular Weight396.24 g/mol
Exact Mass396.06
IUPAC Name2-N-(2-iodophenyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(Nc2ccccc2I)nc(N2CCCC2)n1
InChIInChI=1S/C14H17IN6/c1-16-12-18-13(17-11-7-3-2-6-10(11)15)20-14(19-12)21-8-4-5-9-21/h2-3,6-7H,4-5,8-9H2,1H3,(H2,16,17,18,19,20)
InChIKeyOXUYRYQFRLERME-UHFFFAOYSA-N
XLogP2.86
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-iodophenyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2-iodophenyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (CID 80737478) is 2-N-(2-iodophenyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2-iodophenyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2-iodophenyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is CNc1nc(Nc2ccccc2I)nc(N2CCCC2)n1.
What is the InChIKey of 2-N-(2-iodophenyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is OXUYRYQFRLERME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN6/c1-16-12-18-13(17-11-7-3-2-6-10(11)15)20-14(19-12)21-8-4-5-9-21/h2-3,6-7H,4-5,8-9H2,1H3,(H2,16,17,18,19,20).
What are the key properties of 2-N-(2-iodophenyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
2-N-(2-iodophenyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 396.24 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-iodophenyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80737478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).