3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylimino-λ3-iodanyl]propanoic acid

C12H17ClIN5O4 — CID 163439860

IUPAC3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylimino-λ3-iodanyl]propanoic acid
SMILESCC(C)(C)OC(=O)/N=I/C(CNc1ncnc(Cl)c1N)C(=O)O
InChIInChI=1S/C12H17ClIN5O4/c1-12(2,3)23-11(22)19-14-6(10(20)21)4-16-9-7(15)8(13)17-5-18-9/h5-6H,4,15H2,1-3H3,(H,20,21)(H,16,17,18)
InChIKeyAXPLJGLMJLRMDK-UHFFFAOYSA-N
MW457.66 g/mol
LogP2.67
Rot. Bonds5

About 3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylimino-λ3-iodanyl]propanoic acid

3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylimino-λ3-iodanyl]propanoic acid (PubChem CID 163439860) has the molecular formula C12H17ClIN5O4 and a molecular weight of 457.66 g/mol. Its IUPAC name is 3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylimino-λ3-iodanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylimino-λ3-iodanyl]propanoic acid
PubChem CID163439860
Molecular FormulaC12H17ClIN5O4
Molecular Weight457.66 g/mol
Exact Mass457.00
IUPAC Name3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylimino-λ3-iodanyl]propanoic acid
SMILESCC(C)(C)OC(=O)/N=I/C(CNc1ncnc(Cl)c1N)C(=O)O
InChIInChI=1S/C12H17ClIN5O4/c1-12(2,3)23-11(22)19-14-6(10(20)21)4-16-9-7(15)8(13)17-5-18-9/h5-6H,4,15H2,1-3H3,(H,20,21)(H,16,17,18)
InChIKeyAXPLJGLMJLRMDK-UHFFFAOYSA-N
XLogP2.67
TPSA139.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylimino-λ3-iodanyl]propanoic acid?
The IUPAC name of 3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylimino-λ3-iodanyl]propanoic acid (CID 163439860) is 3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylimino-λ3-iodanyl]propanoic acid.
What is the SMILES notation for 3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylimino-λ3-iodanyl]propanoic acid?
The canonical SMILES for 3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylimino-λ3-iodanyl]propanoic acid is CC(C)(C)OC(=O)/N=I/C(CNc1ncnc(Cl)c1N)C(=O)O.
What is the InChIKey of 3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylimino-λ3-iodanyl]propanoic acid?
The InChIKey is AXPLJGLMJLRMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClIN5O4/c1-12(2,3)23-11(22)19-14-6(10(20)21)4-16-9-7(15)8(13)17-5-18-9/h5-6H,4,15H2,1-3H3,(H,20,21)(H,16,17,18).
What are the key properties of 3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylimino-λ3-iodanyl]propanoic acid?
3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylimino-λ3-iodanyl]propanoic acid has a molecular weight of 457.66 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylimino-λ3-iodanyl]propanoic acid is sourced from PubChem (CID 163439860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).