4-chloro-N-(3-iodophenyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine

C13H13ClIN5 — CID 62870369

IUPAC4-chloro-N-(3-iodophenyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESClc1nc(Nc2cccc(I)c2)nc(N2CCCC2)n1
InChIInChI=1S/C13H13ClIN5/c14-11-17-12(16-10-5-3-4-9(15)8-10)19-13(18-11)20-6-1-2-7-20/h3-5,8H,1-2,6-7H2,(H,16,17,18,19)
InChIKeyBQSGISAKWHIJJY-UHFFFAOYSA-N
MW401.64 g/mol
LogP3.47
Rot. Bonds3

About 4-chloro-N-(3-iodophenyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine

4-chloro-N-(3-iodophenyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 62870369) has the molecular formula C13H13ClIN5 and a molecular weight of 401.64 g/mol. Its IUPAC name is 4-chloro-N-(3-iodophenyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(3-iodophenyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
PubChem CID62870369
Molecular FormulaC13H13ClIN5
Molecular Weight401.64 g/mol
Exact Mass400.99
IUPAC Name4-chloro-N-(3-iodophenyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESClc1nc(Nc2cccc(I)c2)nc(N2CCCC2)n1
InChIInChI=1S/C13H13ClIN5/c14-11-17-12(16-10-5-3-4-9(15)8-10)19-13(18-11)20-6-1-2-7-20/h3-5,8H,1-2,6-7H2,(H,16,17,18,19)
InChIKeyBQSGISAKWHIJJY-UHFFFAOYSA-N
XLogP3.47
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.64
LogP ≤ 53.47
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-chloro-N-(3,4-dichlorophenyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 62869331
4-chloro-N-(2,6-dibromophenyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 107602258
4-chloro-N-(3,5-dimethylphenyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 171851124
2-N-(3-chlorophenyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80736345
2-N-[(3-iodophenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 85026567
4-chloro-N-(3-fluoro-5-methylphenyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 79046218
2-N-(3-bromophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80736600
4-chloro-N-(1-methylpyrazol-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 79778687
2-N-(3,5-dimethylphenyl)-4-N-(3-fluorophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 35024765
5-chloro-N-(3-iodophenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55736428
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 143803475
4-N-(4-chlorophenyl)-2-N-[(3-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 3959096

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-iodophenyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-(3-iodophenyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (CID 62870369) is 4-chloro-N-(3-iodophenyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-(3-iodophenyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-(3-iodophenyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is Clc1nc(Nc2cccc(I)c2)nc(N2CCCC2)n1.
What is the InChIKey of 4-chloro-N-(3-iodophenyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is BQSGISAKWHIJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClIN5/c14-11-17-12(16-10-5-3-4-9(15)8-10)19-13(18-11)20-6-1-2-7-20/h3-5,8H,1-2,6-7H2,(H,16,17,18,19).
What are the key properties of 4-chloro-N-(3-iodophenyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
4-chloro-N-(3-iodophenyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 401.64 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-iodophenyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 62870369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).