3-(2,2-diethoxyethyl)-5-iodo-6-methylpyrimidin-4-one

C11H17IN2O3 — CID 66340012

IUPAC3-(2,2-diethoxyethyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCCOC(Cn1cnc(C)c(I)c1=O)OCC
InChIInChI=1S/C11H17IN2O3/c1-4-16-9(17-5-2)6-14-7-13-8(3)10(12)11(14)15/h7,9H,4-6H2,1-3H3
InChIKeyMDEPIQTWVTYERS-UHFFFAOYSA-N
MW352.17 g/mol
LogP1.56
Rot. Bonds6

About 3-(2,2-diethoxyethyl)-5-iodo-6-methylpyrimidin-4-one

3-(2,2-diethoxyethyl)-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66340012) has the molecular formula C11H17IN2O3 and a molecular weight of 352.17 g/mol. Its IUPAC name is 3-(2,2-diethoxyethyl)-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2,2-diethoxyethyl)-5-iodo-6-methylpyrimidin-4-one
PubChem CID66340012
Molecular FormulaC11H17IN2O3
Molecular Weight352.17 g/mol
Exact Mass352.03
IUPAC Name3-(2,2-diethoxyethyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCCOC(Cn1cnc(C)c(I)c1=O)OCC
InChIInChI=1S/C11H17IN2O3/c1-4-16-9(17-5-2)6-14-7-13-8(3)10(12)11(14)15/h7,9H,4-6H2,1-3H3
InChIKeyMDEPIQTWVTYERS-UHFFFAOYSA-N
XLogP1.56
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 51.56
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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Related Compounds

3-(3,3-diethoxypropyl)-5-iodo-6-methylpyrimidin-4-one
CID 66339790
3-(2-ethoxyethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341772
3-(2,3-dihydroxypropyl)-5-iodo-6-methylpyrimidin-4-one
CID 82850471
5-iodo-6-methyl-3-propylpyrimidin-4-one
CID 66343113
ethyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate
CID 66340203
3-(3-chloro-2-hydroxypropyl)-5-iodo-6-methylpyrimidin-4-one
CID 112560376
3-(cyclopropylmethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341337
3-(3,3-dimethylbutyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341336
3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanal
CID 66341116
5-iodo-6-methyl-3-(3-oxobutyl)pyrimidin-4-one
CID 66341570
5-iodo-6-methyl-3-(2-pyridin-4-ylethyl)pyrimidin-4-one
CID 66341783
2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid
CID 66340856

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diethoxyethyl)-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-(2,2-diethoxyethyl)-5-iodo-6-methylpyrimidin-4-one (CID 66340012) is 3-(2,2-diethoxyethyl)-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(2,2-diethoxyethyl)-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(2,2-diethoxyethyl)-5-iodo-6-methylpyrimidin-4-one is CCOC(Cn1cnc(C)c(I)c1=O)OCC.
What is the InChIKey of 3-(2,2-diethoxyethyl)-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is MDEPIQTWVTYERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2O3/c1-4-16-9(17-5-2)6-14-7-13-8(3)10(12)11(14)15/h7,9H,4-6H2,1-3H3.
What are the key properties of 3-(2,2-diethoxyethyl)-5-iodo-6-methylpyrimidin-4-one?
3-(2,2-diethoxyethyl)-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 352.17 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diethoxyethyl)-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66340012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).