4-iodo-6-(3-methylazepin-3-yl)-1,3,5-triazin-2-amine

C10H10IN5 — CID 142857740

IUPAC4-iodo-6-(3-methylazepin-3-yl)-1,3,5-triazin-2-amine
SMILESCC1(c2nc(N)nc(I)n2)C=CC=CN=C1
InChIInChI=1S/C10H10IN5/c1-10(4-2-3-5-13-6-10)7-14-8(11)16-9(12)15-7/h2-6H,1H3,(H2,12,14,15,16)
InChIKeyFBGKXTXDEIVETG-UHFFFAOYSA-N
MW327.13 g/mol
LogP1.47
Rot. Bonds1

About 4-iodo-6-(3-methylazepin-3-yl)-1,3,5-triazin-2-amine

4-iodo-6-(3-methylazepin-3-yl)-1,3,5-triazin-2-amine (PubChem CID 142857740) has the molecular formula C10H10IN5 and a molecular weight of 327.13 g/mol. Its IUPAC name is 4-iodo-6-(3-methylazepin-3-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-iodo-6-(3-methylazepin-3-yl)-1,3,5-triazin-2-amine
PubChem CID142857740
Molecular FormulaC10H10IN5
Molecular Weight327.13 g/mol
Exact Mass327.00
IUPAC Name4-iodo-6-(3-methylazepin-3-yl)-1,3,5-triazin-2-amine
SMILESCC1(c2nc(N)nc(I)n2)C=CC=CN=C1
InChIInChI=1S/C10H10IN5/c1-10(4-2-3-5-13-6-10)7-14-8(11)16-9(12)15-7/h2-6H,1H3,(H2,12,14,15,16)
InChIKeyFBGKXTXDEIVETG-UHFFFAOYSA-N
XLogP1.47
TPSA77.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-6-[(2Z,4Z,7Z)-1-methyl-6-methylidenecycloocta-2,4,7-trien-1-yl]-1,3,5-triazin-2-amine
CID 142857744

Frequently Asked Questions

What is the IUPAC name of 4-iodo-6-(3-methylazepin-3-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-iodo-6-(3-methylazepin-3-yl)-1,3,5-triazin-2-amine (CID 142857740) is 4-iodo-6-(3-methylazepin-3-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-iodo-6-(3-methylazepin-3-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-iodo-6-(3-methylazepin-3-yl)-1,3,5-triazin-2-amine is CC1(c2nc(N)nc(I)n2)C=CC=CN=C1.
What is the InChIKey of 4-iodo-6-(3-methylazepin-3-yl)-1,3,5-triazin-2-amine?
The InChIKey is FBGKXTXDEIVETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10IN5/c1-10(4-2-3-5-13-6-10)7-14-8(11)16-9(12)15-7/h2-6H,1H3,(H2,12,14,15,16).
What are the key properties of 4-iodo-6-(3-methylazepin-3-yl)-1,3,5-triazin-2-amine?
4-iodo-6-(3-methylazepin-3-yl)-1,3,5-triazin-2-amine has a molecular weight of 327.13 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-6-(3-methylazepin-3-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 142857740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).