4-N,6-N-dicyclopentyl-5-iodo-2-methylsulfanylpyrimidine-4,6-diamine

C15H23IN4S — CID 15603071

IUPAC4-N,6-N-dicyclopentyl-5-iodo-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCSc1nc(NC2CCCC2)c(I)c(NC2CCCC2)n1
InChIInChI=1S/C15H23IN4S/c1-21-15-19-13(17-10-6-2-3-7-10)12(16)14(20-15)18-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,17,18,19,20)
InChIKeyQCHXIIHICRSCIR-UHFFFAOYSA-N
MW418.35 g/mol
LogP4.51
Rot. Bonds5

About 4-N,6-N-dicyclopentyl-5-iodo-2-methylsulfanylpyrimidine-4,6-diamine

4-N,6-N-dicyclopentyl-5-iodo-2-methylsulfanylpyrimidine-4,6-diamine (PubChem CID 15603071) has the molecular formula C15H23IN4S and a molecular weight of 418.35 g/mol. Its IUPAC name is 4-N,6-N-dicyclopentyl-5-iodo-2-methylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N-dicyclopentyl-5-iodo-2-methylsulfanylpyrimidine-4,6-diamine
PubChem CID15603071
Molecular FormulaC15H23IN4S
Molecular Weight418.35 g/mol
Exact Mass418.07
IUPAC Name4-N,6-N-dicyclopentyl-5-iodo-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCSc1nc(NC2CCCC2)c(I)c(NC2CCCC2)n1
InChIInChI=1S/C15H23IN4S/c1-21-15-19-13(17-10-6-2-3-7-10)12(16)14(20-15)18-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,17,18,19,20)
InChIKeyQCHXIIHICRSCIR-UHFFFAOYSA-N
XLogP4.51
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 54.51
H-Bond Donors ≤ 52
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,6-N-dicyclopentyl-5-iodo-2-methylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N-dicyclopentyl-5-iodo-2-methylsulfanylpyrimidine-4,6-diamine (CID 15603071) is 4-N,6-N-dicyclopentyl-5-iodo-2-methylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N-dicyclopentyl-5-iodo-2-methylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N-dicyclopentyl-5-iodo-2-methylsulfanylpyrimidine-4,6-diamine is CSc1nc(NC2CCCC2)c(I)c(NC2CCCC2)n1.
What is the InChIKey of 4-N,6-N-dicyclopentyl-5-iodo-2-methylsulfanylpyrimidine-4,6-diamine?
The InChIKey is QCHXIIHICRSCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23IN4S/c1-21-15-19-13(17-10-6-2-3-7-10)12(16)14(20-15)18-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-N,6-N-dicyclopentyl-5-iodo-2-methylsulfanylpyrimidine-4,6-diamine?
4-N,6-N-dicyclopentyl-5-iodo-2-methylsulfanylpyrimidine-4,6-diamine has a molecular weight of 418.35 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-dicyclopentyl-5-iodo-2-methylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 15603071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).