5-iodo-N-octan-2-ylpyrimidin-4-amine

C12H20IN3 — CID 66340775

IUPAC5-iodo-N-octan-2-ylpyrimidin-4-amine
SMILESCCCCCCC(C)Nc1ncncc1I
InChIInChI=1S/C12H20IN3/c1-3-4-5-6-7-10(2)16-12-11(13)8-14-9-15-12/h8-10H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyLPTLOBSNFXZYPC-UHFFFAOYSA-N
MW333.22 g/mol
LogP3.85
Rot. Bonds7

About 5-iodo-N-octan-2-ylpyrimidin-4-amine

5-iodo-N-octan-2-ylpyrimidin-4-amine (PubChem CID 66340775) has the molecular formula C12H20IN3 and a molecular weight of 333.22 g/mol. Its IUPAC name is 5-iodo-N-octan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-N-octan-2-ylpyrimidin-4-amine
PubChem CID66340775
Molecular FormulaC12H20IN3
Molecular Weight333.22 g/mol
Exact Mass333.07
IUPAC Name5-iodo-N-octan-2-ylpyrimidin-4-amine
SMILESCCCCCCC(C)Nc1ncncc1I
InChIInChI=1S/C12H20IN3/c1-3-4-5-6-7-10(2)16-12-11(13)8-14-9-15-12/h8-10H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyLPTLOBSNFXZYPC-UHFFFAOYSA-N
XLogP3.85
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-N-octan-2-ylpyrimidin-4-amine?
The IUPAC name of 5-iodo-N-octan-2-ylpyrimidin-4-amine (CID 66340775) is 5-iodo-N-octan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 5-iodo-N-octan-2-ylpyrimidin-4-amine?
The canonical SMILES for 5-iodo-N-octan-2-ylpyrimidin-4-amine is CCCCCCC(C)Nc1ncncc1I.
What is the InChIKey of 5-iodo-N-octan-2-ylpyrimidin-4-amine?
The InChIKey is LPTLOBSNFXZYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20IN3/c1-3-4-5-6-7-10(2)16-12-11(13)8-14-9-15-12/h8-10H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of 5-iodo-N-octan-2-ylpyrimidin-4-amine?
5-iodo-N-octan-2-ylpyrimidin-4-amine has a molecular weight of 333.22 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-octan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 66340775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).