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

C13H13IN4 — CID 142857744

IUPAC4-iodo-6-[(2Z,4Z,7Z)-1-methyl-6-methylidenecycloocta-2,4,7-trien-1-yl]-1,3,5-triazin-2-amine
SMILESC=C1/C=C\C=C/C(C)(c2nc(N)nc(I)n2)/C=C\1
InChIInChI=1S/C13H13IN4/c1-9-5-3-4-7-13(2,8-6-9)10-16-11(14)18-12(15)17-10/h3-8H,1H2,2H3,(H2,15,16,17,18)/b5-3-,7-4-,8-6-
InChIKeyVHYNIWRQXUCVKI-CNNSZPCDSA-N
MW352.18 g/mol
LogP2.55
Rot. Bonds1

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

4-iodo-6-[(2Z,4Z,7Z)-1-methyl-6-methylidenecycloocta-2,4,7-trien-1-yl]-1,3,5-triazin-2-amine (PubChem CID 142857744) has the molecular formula C13H13IN4 and a molecular weight of 352.18 g/mol. Its IUPAC name is 4-iodo-6-[(2Z,4Z,7Z)-1-methyl-6-methylidenecycloocta-2,4,7-trien-1-yl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-iodo-6-[(2Z,4Z,7Z)-1-methyl-6-methylidenecycloocta-2,4,7-trien-1-yl]-1,3,5-triazin-2-amine
PubChem CID142857744
Molecular FormulaC13H13IN4
Molecular Weight352.18 g/mol
Exact Mass352.02
IUPAC Name4-iodo-6-[(2Z,4Z,7Z)-1-methyl-6-methylidenecycloocta-2,4,7-trien-1-yl]-1,3,5-triazin-2-amine
SMILESC=C1/C=C\C=C/C(C)(c2nc(N)nc(I)n2)/C=C\1
InChIInChI=1S/C13H13IN4/c1-9-5-3-4-7-13(2,8-6-9)10-16-11(14)18-12(15)17-10/h3-8H,1H2,2H3,(H2,15,16,17,18)/b5-3-,7-4-,8-6-
InChIKeyVHYNIWRQXUCVKI-CNNSZPCDSA-N
XLogP2.55
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

CID 139256418
CID 139256418
6-(2,5-Dimethylhexa-2,4-dien-3-yl)-1,3,5-triazine-2,4-diamine
CID 89382982
6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazine-2,4-diamine
CID 129131779
6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine-2,4-diamine
CID 129131915
6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3,5-triazine-2,4-diamine
CID 130317639
6-Cyclohexa-1,5-dien-1-yl-1,3,5-triazine-2,4-diamine
CID 138713630
6-But-2-enyl-1,3,5-triazine-2,4-diamine
CID 140055794
6-[(E)-pent-2-enyl]-1,3,5-triazine-2,4-diamine
CID 140132936
6-(1,2-Dimethylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine-2,4-diamine
CID 141069955
4-Iodo-6-(3-methylazepin-3-yl)-1,3,5-triazin-2-amine
CID 142857740
6-(1lambda3-Iodacyclohexa-2,4,6-trien-3-yl)-1,3,5-triazine-2,4-diamine
CID 149341705
6-[(E)-but-2-enyl]-1,3,5-triazine-2,4-diamine
CID 156238293

Frequently Asked Questions

What is the IUPAC name of 4-iodo-6-[(2Z,4Z,7Z)-1-methyl-6-methylidenecycloocta-2,4,7-trien-1-yl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-iodo-6-[(2Z,4Z,7Z)-1-methyl-6-methylidenecycloocta-2,4,7-trien-1-yl]-1,3,5-triazin-2-amine (CID 142857744) is 4-iodo-6-[(2Z,4Z,7Z)-1-methyl-6-methylidenecycloocta-2,4,7-trien-1-yl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-iodo-6-[(2Z,4Z,7Z)-1-methyl-6-methylidenecycloocta-2,4,7-trien-1-yl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-iodo-6-[(2Z,4Z,7Z)-1-methyl-6-methylidenecycloocta-2,4,7-trien-1-yl]-1,3,5-triazin-2-amine is C=C1/C=C\C=C/C(C)(c2nc(N)nc(I)n2)/C=C\1.
What is the InChIKey of 4-iodo-6-[(2Z,4Z,7Z)-1-methyl-6-methylidenecycloocta-2,4,7-trien-1-yl]-1,3,5-triazin-2-amine?
The InChIKey is VHYNIWRQXUCVKI-CNNSZPCDSA-N. The full InChI is InChI=1S/C13H13IN4/c1-9-5-3-4-7-13(2,8-6-9)10-16-11(14)18-12(15)17-10/h3-8H,1H2,2H3,(H2,15,16,17,18)/b5-3-,7-4-,8-6-.
What are the key properties of 4-iodo-6-[(2Z,4Z,7Z)-1-methyl-6-methylidenecycloocta-2,4,7-trien-1-yl]-1,3,5-triazin-2-amine?
4-iodo-6-[(2Z,4Z,7Z)-1-methyl-6-methylidenecycloocta-2,4,7-trien-1-yl]-1,3,5-triazin-2-amine has a molecular weight of 352.18 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-6-[(2Z,4Z,7Z)-1-methyl-6-methylidenecycloocta-2,4,7-trien-1-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 142857744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).