5-iodo-N-(2-propan-2-ylcyclohexyl)pyrimidin-2-amine

C13H20IN3 — CID 116648454

IUPAC5-iodo-N-(2-propan-2-ylcyclohexyl)pyrimidin-2-amine
SMILESCC(C)C1CCCCC1Nc1ncc(I)cn1
InChIInChI=1S/C13H20IN3/c1-9(2)11-5-3-4-6-12(11)17-13-15-7-10(14)8-16-13/h7-9,11-12H,3-6H2,1-2H3,(H,15,16,17)
InChIKeyZRDYBBONOBQUPT-UHFFFAOYSA-N
MW345.23 g/mol
LogP3.71
Rot. Bonds3

About 5-iodo-N-(2-propan-2-ylcyclohexyl)pyrimidin-2-amine

5-iodo-N-(2-propan-2-ylcyclohexyl)pyrimidin-2-amine (PubChem CID 116648454) has the molecular formula C13H20IN3 and a molecular weight of 345.23 g/mol. Its IUPAC name is 5-iodo-N-(2-propan-2-ylcyclohexyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-iodo-N-(2-propan-2-ylcyclohexyl)pyrimidin-2-amine
PubChem CID116648454
Molecular FormulaC13H20IN3
Molecular Weight345.23 g/mol
Exact Mass345.07
IUPAC Name5-iodo-N-(2-propan-2-ylcyclohexyl)pyrimidin-2-amine
SMILESCC(C)C1CCCCC1Nc1ncc(I)cn1
InChIInChI=1S/C13H20IN3/c1-9(2)11-5-3-4-6-12(11)17-13-15-7-10(14)8-16-13/h7-9,11-12H,3-6H2,1-2H3,(H,15,16,17)
InChIKeyZRDYBBONOBQUPT-UHFFFAOYSA-N
XLogP3.71
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-N-(2-propan-2-ylcyclohexyl)pyrimidin-2-amine?
The IUPAC name of 5-iodo-N-(2-propan-2-ylcyclohexyl)pyrimidin-2-amine (CID 116648454) is 5-iodo-N-(2-propan-2-ylcyclohexyl)pyrimidin-2-amine.
What is the SMILES notation for 5-iodo-N-(2-propan-2-ylcyclohexyl)pyrimidin-2-amine?
The canonical SMILES for 5-iodo-N-(2-propan-2-ylcyclohexyl)pyrimidin-2-amine is CC(C)C1CCCCC1Nc1ncc(I)cn1.
What is the InChIKey of 5-iodo-N-(2-propan-2-ylcyclohexyl)pyrimidin-2-amine?
The InChIKey is ZRDYBBONOBQUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN3/c1-9(2)11-5-3-4-6-12(11)17-13-15-7-10(14)8-16-13/h7-9,11-12H,3-6H2,1-2H3,(H,15,16,17).
What are the key properties of 5-iodo-N-(2-propan-2-ylcyclohexyl)pyrimidin-2-amine?
5-iodo-N-(2-propan-2-ylcyclohexyl)pyrimidin-2-amine has a molecular weight of 345.23 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-(2-propan-2-ylcyclohexyl)pyrimidin-2-amine is sourced from PubChem (CID 116648454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).