N-(3-chloro-2-methylbutan-2-yl)-5-iodopyrimidin-2-amine

C9H13ClIN3 — CID 116649609

IUPACN-(3-chloro-2-methylbutan-2-yl)-5-iodopyrimidin-2-amine
SMILESCC(Cl)C(C)(C)Nc1ncc(I)cn1
InChIInChI=1S/C9H13ClIN3/c1-6(10)9(2,3)14-8-12-4-7(11)5-13-8/h4-6H,1-3H3,(H,12,13,14)
InChIKeyMFQLUMWNZHZQOL-UHFFFAOYSA-N
MW325.58 g/mol
LogP2.90
Rot. Bonds3

About N-(3-chloro-2-methylbutan-2-yl)-5-iodopyrimidin-2-amine

N-(3-chloro-2-methylbutan-2-yl)-5-iodopyrimidin-2-amine (PubChem CID 116649609) has the molecular formula C9H13ClIN3 and a molecular weight of 325.58 g/mol. Its IUPAC name is N-(3-chloro-2-methylbutan-2-yl)-5-iodopyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-chloro-2-methylbutan-2-yl)-5-iodopyrimidin-2-amine
PubChem CID116649609
Molecular FormulaC9H13ClIN3
Molecular Weight325.58 g/mol
Exact Mass324.98
IUPAC NameN-(3-chloro-2-methylbutan-2-yl)-5-iodopyrimidin-2-amine
SMILESCC(Cl)C(C)(C)Nc1ncc(I)cn1
InChIInChI=1S/C9H13ClIN3/c1-6(10)9(2,3)14-8-12-4-7(11)5-13-8/h4-6H,1-3H3,(H,12,13,14)
InChIKeyMFQLUMWNZHZQOL-UHFFFAOYSA-N
XLogP2.90
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.58
LogP ≤ 52.90
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-chloro-2-methylbutan-2-yl)-5-iodopyrimidin-2-amine?
The IUPAC name of N-(3-chloro-2-methylbutan-2-yl)-5-iodopyrimidin-2-amine (CID 116649609) is N-(3-chloro-2-methylbutan-2-yl)-5-iodopyrimidin-2-amine.
What is the SMILES notation for N-(3-chloro-2-methylbutan-2-yl)-5-iodopyrimidin-2-amine?
The canonical SMILES for N-(3-chloro-2-methylbutan-2-yl)-5-iodopyrimidin-2-amine is CC(Cl)C(C)(C)Nc1ncc(I)cn1.
What is the InChIKey of N-(3-chloro-2-methylbutan-2-yl)-5-iodopyrimidin-2-amine?
The InChIKey is MFQLUMWNZHZQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClIN3/c1-6(10)9(2,3)14-8-12-4-7(11)5-13-8/h4-6H,1-3H3,(H,12,13,14).
What are the key properties of N-(3-chloro-2-methylbutan-2-yl)-5-iodopyrimidin-2-amine?
N-(3-chloro-2-methylbutan-2-yl)-5-iodopyrimidin-2-amine has a molecular weight of 325.58 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylbutan-2-yl)-5-iodopyrimidin-2-amine is sourced from PubChem (CID 116649609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).