N-[3-(chloromethyl)pentan-3-yl]-5-iodopyrimidin-2-amine

C10H15ClIN3 — CID 116649532

IUPACN-[3-(chloromethyl)pentan-3-yl]-5-iodopyrimidin-2-amine
SMILESCCC(CC)(CCl)Nc1ncc(I)cn1
InChIInChI=1S/C10H15ClIN3/c1-3-10(4-2,7-11)15-9-13-5-8(12)6-14-9/h5-6H,3-4,7H2,1-2H3,(H,13,14,15)
InChIKeyIFJCJHBAEZRFDX-UHFFFAOYSA-N
MW339.61 g/mol
LogP3.29
Rot. Bonds5

About N-[3-(chloromethyl)pentan-3-yl]-5-iodopyrimidin-2-amine

N-[3-(chloromethyl)pentan-3-yl]-5-iodopyrimidin-2-amine (PubChem CID 116649532) has the molecular formula C10H15ClIN3 and a molecular weight of 339.61 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-5-iodopyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-5-iodopyrimidin-2-amine
PubChem CID116649532
Molecular FormulaC10H15ClIN3
Molecular Weight339.61 g/mol
Exact Mass339.00
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-5-iodopyrimidin-2-amine
SMILESCCC(CC)(CCl)Nc1ncc(I)cn1
InChIInChI=1S/C10H15ClIN3/c1-3-10(4-2,7-11)15-9-13-5-8(12)6-14-9/h5-6H,3-4,7H2,1-2H3,(H,13,14,15)
InChIKeyIFJCJHBAEZRFDX-UHFFFAOYSA-N
XLogP3.29
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.61
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-5-iodopyrimidin-2-amine?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-5-iodopyrimidin-2-amine (CID 116649532) is N-[3-(chloromethyl)pentan-3-yl]-5-iodopyrimidin-2-amine.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-5-iodopyrimidin-2-amine?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-5-iodopyrimidin-2-amine is CCC(CC)(CCl)Nc1ncc(I)cn1.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-5-iodopyrimidin-2-amine?
The InChIKey is IFJCJHBAEZRFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClIN3/c1-3-10(4-2,7-11)15-9-13-5-8(12)6-14-9/h5-6H,3-4,7H2,1-2H3,(H,13,14,15).
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-5-iodopyrimidin-2-amine?
N-[3-(chloromethyl)pentan-3-yl]-5-iodopyrimidin-2-amine has a molecular weight of 339.61 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)pentan-3-yl]-5-iodopyrimidin-2-amine is sourced from PubChem (CID 116649532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).