methyl 2-[(5-iodopyrimidin-4-yl)amino]-4-methylpentanoate

C11H16IN3O2 — CID 66339909

IUPACmethyl 2-[(5-iodopyrimidin-4-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1ncncc1I
InChIInChI=1S/C11H16IN3O2/c1-7(2)4-9(11(16)17-3)15-10-8(12)5-13-6-14-10/h5-7,9H,4H2,1-3H3,(H,13,14,15)
InChIKeyWXTFEIOGADCGPG-UHFFFAOYSA-N
MW349.17 g/mol
LogP2.08
Rot. Bonds5

About methyl 2-[(5-iodopyrimidin-4-yl)amino]-4-methylpentanoate

methyl 2-[(5-iodopyrimidin-4-yl)amino]-4-methylpentanoate (PubChem CID 66339909) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is methyl 2-[(5-iodopyrimidin-4-yl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(5-iodopyrimidin-4-yl)amino]-4-methylpentanoate
PubChem CID66339909
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC Namemethyl 2-[(5-iodopyrimidin-4-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1ncncc1I
InChIInChI=1S/C11H16IN3O2/c1-7(2)4-9(11(16)17-3)15-10-8(12)5-13-6-14-10/h5-7,9H,4H2,1-3H3,(H,13,14,15)
InChIKeyWXTFEIOGADCGPG-UHFFFAOYSA-N
XLogP2.08
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 52.08
H-Bond Donors ≤ 51
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 methyl 2-[(5-iodopyrimidin-4-yl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(5-iodopyrimidin-4-yl)amino]-4-methylpentanoate (CID 66339909) is methyl 2-[(5-iodopyrimidin-4-yl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(5-iodopyrimidin-4-yl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(5-iodopyrimidin-4-yl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1ncncc1I.
What is the InChIKey of methyl 2-[(5-iodopyrimidin-4-yl)amino]-4-methylpentanoate?
The InChIKey is WXTFEIOGADCGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2/c1-7(2)4-9(11(16)17-3)15-10-8(12)5-13-6-14-10/h5-7,9H,4H2,1-3H3,(H,13,14,15).
What are the key properties of methyl 2-[(5-iodopyrimidin-4-yl)amino]-4-methylpentanoate?
methyl 2-[(5-iodopyrimidin-4-yl)amino]-4-methylpentanoate has a molecular weight of 349.17 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-iodopyrimidin-4-yl)amino]-4-methylpentanoate is sourced from PubChem (CID 66339909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).