3-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one

C11H12IN5O — CID 80654198

IUPAC3-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1cc(N)nc(Cn2c(C)ncc(I)c2=O)n1
InChIInChI=1S/C11H12IN5O/c1-6-3-9(13)16-10(15-6)5-17-7(2)14-4-8(12)11(17)18/h3-4H,5H2,1-2H3,(H2,13,15,16)
InChIKeyWTYGUNDULGWAGI-UHFFFAOYSA-N
MW357.16 g/mol
LogP0.89
Rot. Bonds2

About 3-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one

3-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 80654198) has the molecular formula C11H12IN5O and a molecular weight of 357.16 g/mol. Its IUPAC name is 3-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID80654198
Molecular FormulaC11H12IN5O
Molecular Weight357.16 g/mol
Exact Mass357.01
IUPAC Name3-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1cc(N)nc(Cn2c(C)ncc(I)c2=O)n1
InChIInChI=1S/C11H12IN5O/c1-6-3-9(13)16-10(15-6)5-17-7(2)14-4-8(12)11(17)18/h3-4H,5H2,1-2H3,(H2,13,15,16)
InChIKeyWTYGUNDULGWAGI-UHFFFAOYSA-N
XLogP0.89
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one (CID 80654198) is 3-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one is Cc1cc(N)nc(Cn2c(C)ncc(I)c2=O)n1.
What is the InChIKey of 3-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is WTYGUNDULGWAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN5O/c1-6-3-9(13)16-10(15-6)5-17-7(2)14-4-8(12)11(17)18/h3-4H,5H2,1-2H3,(H2,13,15,16).
What are the key properties of 3-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
3-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 357.16 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-6-methylpyrimidin-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 80654198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).