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

C8H11IN2O3 — CID 82850471

IUPAC3-(2,3-dihydroxypropyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(O)CO)c(=O)c1I
InChIInChI=1S/C8H11IN2O3/c1-5-7(9)8(14)11(4-10-5)2-6(13)3-12/h4,6,12-13H,2-3H2,1H3
InChIKeyJQQBTBUQESFYAV-UHFFFAOYSA-N
MW310.09 g/mol
LogP-0.49
Rot. Bonds3

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

3-(2,3-dihydroxypropyl)-5-iodo-6-methylpyrimidin-4-one (PubChem CID 82850471) has the molecular formula C8H11IN2O3 and a molecular weight of 310.09 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropyl)-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2,3-dihydroxypropyl)-5-iodo-6-methylpyrimidin-4-one
PubChem CID82850471
Molecular FormulaC8H11IN2O3
Molecular Weight310.09 g/mol
Exact Mass309.98
IUPAC Name3-(2,3-dihydroxypropyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(O)CO)c(=O)c1I
InChIInChI=1S/C8H11IN2O3/c1-5-7(9)8(14)11(4-10-5)2-6(13)3-12/h4,6,12-13H,2-3H2,1H3
InChIKeyJQQBTBUQESFYAV-UHFFFAOYSA-N
XLogP-0.49
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.09
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-2-hydroxypropyl)-5-iodo-6-methylpyrimidin-4-one
CID 112560376
3-(2,2-diethoxyethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66340012
5-iodo-6-methyl-3-propylpyrimidin-4-one
CID 66343113
2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid
CID 66340856
5,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-4-one
CID 86792598
5-iodo-6-methyl-3-(3-oxobutyl)pyrimidin-4-one
CID 66341570
3-[(2R)-2,3-dihydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7232415
(2S)-1-amino-3-(4,5-dimethylimidazol-1-yl)propan-2-ol
CID 94410818
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
ethyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate
CID 66340203

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropyl)-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-(2,3-dihydroxypropyl)-5-iodo-6-methylpyrimidin-4-one (CID 82850471) is 3-(2,3-dihydroxypropyl)-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(2,3-dihydroxypropyl)-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(2,3-dihydroxypropyl)-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(CC(O)CO)c(=O)c1I.
What is the InChIKey of 3-(2,3-dihydroxypropyl)-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is JQQBTBUQESFYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O3/c1-5-7(9)8(14)11(4-10-5)2-6(13)3-12/h4,6,12-13H,2-3H2,1H3.
What are the key properties of 3-(2,3-dihydroxypropyl)-5-iodo-6-methylpyrimidin-4-one?
3-(2,3-dihydroxypropyl)-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 310.09 g/mol, XLogP of -0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropyl)-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 82850471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).