3-(3,3-diethoxypropyl)-5-iodo-6-methylpyrimidin-4-one

C12H19IN2O3 — CID 66339790

IUPAC3-(3,3-diethoxypropyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCCOC(CCn1cnc(C)c(I)c1=O)OCC
InChIInChI=1S/C12H19IN2O3/c1-4-17-10(18-5-2)6-7-15-8-14-9(3)11(13)12(15)16/h8,10H,4-7H2,1-3H3
InChIKeyRNCKUINYIFTQQW-UHFFFAOYSA-N
MW366.20 g/mol
LogP1.95
Rot. Bonds7

About 3-(3,3-diethoxypropyl)-5-iodo-6-methylpyrimidin-4-one

3-(3,3-diethoxypropyl)-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66339790) has the molecular formula C12H19IN2O3 and a molecular weight of 366.20 g/mol. Its IUPAC name is 3-(3,3-diethoxypropyl)-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3,3-diethoxypropyl)-5-iodo-6-methylpyrimidin-4-one
PubChem CID66339790
Molecular FormulaC12H19IN2O3
Molecular Weight366.20 g/mol
Exact Mass366.04
IUPAC Name3-(3,3-diethoxypropyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCCOC(CCn1cnc(C)c(I)c1=O)OCC
InChIInChI=1S/C12H19IN2O3/c1-4-17-10(18-5-2)6-7-15-8-14-9(3)11(13)12(15)16/h8,10H,4-7H2,1-3H3
InChIKeyRNCKUINYIFTQQW-UHFFFAOYSA-N
XLogP1.95
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diethoxypropyl)-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-(3,3-diethoxypropyl)-5-iodo-6-methylpyrimidin-4-one (CID 66339790) is 3-(3,3-diethoxypropyl)-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(3,3-diethoxypropyl)-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(3,3-diethoxypropyl)-5-iodo-6-methylpyrimidin-4-one is CCOC(CCn1cnc(C)c(I)c1=O)OCC.
What is the InChIKey of 3-(3,3-diethoxypropyl)-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is RNCKUINYIFTQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN2O3/c1-4-17-10(18-5-2)6-7-15-8-14-9(3)11(13)12(15)16/h8,10H,4-7H2,1-3H3.
What are the key properties of 3-(3,3-diethoxypropyl)-5-iodo-6-methylpyrimidin-4-one?
3-(3,3-diethoxypropyl)-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 366.20 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diethoxypropyl)-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66339790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).