3-[4-(tert-butylamino)butyl]-5-iodo-2-methylpyrimidin-4-one

C13H22IN3O — CID 66340068

IUPAC3-[4-(tert-butylamino)butyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCCCNC(C)(C)C
InChIInChI=1S/C13H22IN3O/c1-10-15-9-11(14)12(18)17(10)8-6-5-7-16-13(2,3)4/h9,16H,5-8H2,1-4H3
InChIKeyGLUYSBAJNRDGJW-UHFFFAOYSA-N
MW363.24 g/mol
LogP2.32
Rot. Bonds5

About 3-[4-(tert-butylamino)butyl]-5-iodo-2-methylpyrimidin-4-one

3-[4-(tert-butylamino)butyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66340068) has the molecular formula C13H22IN3O and a molecular weight of 363.24 g/mol. Its IUPAC name is 3-[4-(tert-butylamino)butyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[4-(tert-butylamino)butyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66340068
Molecular FormulaC13H22IN3O
Molecular Weight363.24 g/mol
Exact Mass363.08
IUPAC Name3-[4-(tert-butylamino)butyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCCCNC(C)(C)C
InChIInChI=1S/C13H22IN3O/c1-10-15-9-11(14)12(18)17(10)8-6-5-7-16-13(2,3)4/h9,16H,5-8H2,1-4H3
InChIKeyGLUYSBAJNRDGJW-UHFFFAOYSA-N
XLogP2.32
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(tert-butylamino)butyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[4-(tert-butylamino)butyl]-5-iodo-2-methylpyrimidin-4-one (CID 66340068) is 3-[4-(tert-butylamino)butyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[4-(tert-butylamino)butyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[4-(tert-butylamino)butyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CCCCNC(C)(C)C.
What is the InChIKey of 3-[4-(tert-butylamino)butyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is GLUYSBAJNRDGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22IN3O/c1-10-15-9-11(14)12(18)17(10)8-6-5-7-16-13(2,3)4/h9,16H,5-8H2,1-4H3.
What are the key properties of 3-[4-(tert-butylamino)butyl]-5-iodo-2-methylpyrimidin-4-one?
3-[4-(tert-butylamino)butyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 363.24 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(tert-butylamino)butyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66340068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).