3-[2-hydroxy-3-(methylamino)propyl]-5-iodo-6-methylpyrimidin-4-one

C9H14IN3O2 — CID 66341782

IUPAC3-[2-hydroxy-3-(methylamino)propyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCNCC(O)Cn1cnc(C)c(I)c1=O
InChIInChI=1S/C9H14IN3O2/c1-6-8(10)9(15)13(5-12-6)4-7(14)3-11-2/h5,7,11,14H,3-4H2,1-2H3
InChIKeyXQVLUYLVPZDRCD-UHFFFAOYSA-N
MW323.13 g/mol
LogP-0.26
Rot. Bonds4

About 3-[2-hydroxy-3-(methylamino)propyl]-5-iodo-6-methylpyrimidin-4-one

3-[2-hydroxy-3-(methylamino)propyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66341782) has the molecular formula C9H14IN3O2 and a molecular weight of 323.13 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(methylamino)propyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-3-(methylamino)propyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID66341782
Molecular FormulaC9H14IN3O2
Molecular Weight323.13 g/mol
Exact Mass323.01
IUPAC Name3-[2-hydroxy-3-(methylamino)propyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCNCC(O)Cn1cnc(C)c(I)c1=O
InChIInChI=1S/C9H14IN3O2/c1-6-8(10)9(15)13(5-12-6)4-7(14)3-11-2/h5,7,11,14H,3-4H2,1-2H3
InChIKeyXQVLUYLVPZDRCD-UHFFFAOYSA-N
XLogP-0.26
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
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 3-[2-hydroxy-3-(methylamino)propyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-hydroxy-3-(methylamino)propyl]-5-iodo-6-methylpyrimidin-4-one (CID 66341782) is 3-[2-hydroxy-3-(methylamino)propyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-hydroxy-3-(methylamino)propyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-hydroxy-3-(methylamino)propyl]-5-iodo-6-methylpyrimidin-4-one is CNCC(O)Cn1cnc(C)c(I)c1=O.
What is the InChIKey of 3-[2-hydroxy-3-(methylamino)propyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is XQVLUYLVPZDRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O2/c1-6-8(10)9(15)13(5-12-6)4-7(14)3-11-2/h5,7,11,14H,3-4H2,1-2H3.
What are the key properties of 3-[2-hydroxy-3-(methylamino)propyl]-5-iodo-6-methylpyrimidin-4-one?
3-[2-hydroxy-3-(methylamino)propyl]-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 323.13 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(methylamino)propyl]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66341782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).