3-[3-(tert-butylamino)propyl]-5-iodo-6-methylpyrimidin-4-one

C12H20IN3O — CID 66341796

IUPAC3-[3-(tert-butylamino)propyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CCCNC(C)(C)C)c(=O)c1I
InChIInChI=1S/C12H20IN3O/c1-9-10(13)11(17)16(8-14-9)7-5-6-15-12(2,3)4/h8,15H,5-7H2,1-4H3
InChIKeyBFYHDPQWUQHXNE-UHFFFAOYSA-N
MW349.22 g/mol
LogP1.93
Rot. Bonds4

About 3-[3-(tert-butylamino)propyl]-5-iodo-6-methylpyrimidin-4-one

3-[3-(tert-butylamino)propyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66341796) has the molecular formula C12H20IN3O and a molecular weight of 349.22 g/mol. Its IUPAC name is 3-[3-(tert-butylamino)propyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(tert-butylamino)propyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID66341796
Molecular FormulaC12H20IN3O
Molecular Weight349.22 g/mol
Exact Mass349.07
IUPAC Name3-[3-(tert-butylamino)propyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CCCNC(C)(C)C)c(=O)c1I
InChIInChI=1S/C12H20IN3O/c1-9-10(13)11(17)16(8-14-9)7-5-6-15-12(2,3)4/h8,15H,5-7H2,1-4H3
InChIKeyBFYHDPQWUQHXNE-UHFFFAOYSA-N
XLogP1.93
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 51.93
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-[3-(tert-butylamino)propyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[3-(tert-butylamino)propyl]-5-iodo-6-methylpyrimidin-4-one (CID 66341796) is 3-[3-(tert-butylamino)propyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[3-(tert-butylamino)propyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[3-(tert-butylamino)propyl]-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(CCCNC(C)(C)C)c(=O)c1I.
What is the InChIKey of 3-[3-(tert-butylamino)propyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is BFYHDPQWUQHXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20IN3O/c1-9-10(13)11(17)16(8-14-9)7-5-6-15-12(2,3)4/h8,15H,5-7H2,1-4H3.
What are the key properties of 3-[3-(tert-butylamino)propyl]-5-iodo-6-methylpyrimidin-4-one?
3-[3-(tert-butylamino)propyl]-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 349.22 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(tert-butylamino)propyl]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66341796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).