3-[2-(butan-2-ylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one

C11H18IN3O — CID 66340509

IUPAC3-[2-(butan-2-ylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCCC(C)NCCn1c(C)ncc(I)c1=O
InChIInChI=1S/C11H18IN3O/c1-4-8(2)13-5-6-15-9(3)14-7-10(12)11(15)16/h7-8,13H,4-6H2,1-3H3
InChIKeyVFFBKQQPSYPOCY-UHFFFAOYSA-N
MW335.19 g/mol
LogP1.54
Rot. Bonds5

About 3-[2-(butan-2-ylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one

3-[2-(butan-2-ylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66340509) has the molecular formula C11H18IN3O and a molecular weight of 335.19 g/mol. Its IUPAC name is 3-[2-(butan-2-ylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(butan-2-ylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66340509
Molecular FormulaC11H18IN3O
Molecular Weight335.19 g/mol
Exact Mass335.05
IUPAC Name3-[2-(butan-2-ylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCCC(C)NCCn1c(C)ncc(I)c1=O
InChIInChI=1S/C11H18IN3O/c1-4-8(2)13-5-6-15-9(3)14-7-10(12)11(15)16/h7-8,13H,4-6H2,1-3H3
InChIKeyVFFBKQQPSYPOCY-UHFFFAOYSA-N
XLogP1.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(butan-2-ylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(butan-2-ylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one (CID 66340509) is 3-[2-(butan-2-ylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(butan-2-ylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(butan-2-ylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one is CCC(C)NCCn1c(C)ncc(I)c1=O.
What is the InChIKey of 3-[2-(butan-2-ylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is VFFBKQQPSYPOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18IN3O/c1-4-8(2)13-5-6-15-9(3)14-7-10(12)11(15)16/h7-8,13H,4-6H2,1-3H3.
What are the key properties of 3-[2-(butan-2-ylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one?
3-[2-(butan-2-ylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 335.19 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(butan-2-ylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66340509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).