4-hydroxy-5-iodo-2-(thian-2-yl)-1H-pyrimidin-6-one

C9H11IN2O2S — CID 80621561

IUPAC4-hydroxy-5-iodo-2-(thian-2-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCCCS2)nc(O)c1I
InChIInChI=1S/C9H11IN2O2S/c10-6-8(13)11-7(12-9(6)14)5-3-1-2-4-15-5/h5H,1-4H2,(H2,11,12,13,14)
InChIKeyDVUYPBADZBALEU-UHFFFAOYSA-N
MW338.17 g/mol
LogP2.04
Rot. Bonds1

About 4-hydroxy-5-iodo-2-(thian-2-yl)-1H-pyrimidin-6-one

4-hydroxy-5-iodo-2-(thian-2-yl)-1H-pyrimidin-6-one (PubChem CID 80621561) has the molecular formula C9H11IN2O2S and a molecular weight of 338.17 g/mol. Its IUPAC name is 4-hydroxy-5-iodo-2-(thian-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-iodo-2-(thian-2-yl)-1H-pyrimidin-6-one
PubChem CID80621561
Molecular FormulaC9H11IN2O2S
Molecular Weight338.17 g/mol
Exact Mass337.96
IUPAC Name4-hydroxy-5-iodo-2-(thian-2-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCCCS2)nc(O)c1I
InChIInChI=1S/C9H11IN2O2S/c10-6-8(13)11-7(12-9(6)14)5-3-1-2-4-15-5/h5H,1-4H2,(H2,11,12,13,14)
InChIKeyDVUYPBADZBALEU-UHFFFAOYSA-N
XLogP2.04
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-fluorophenyl)-4-hydroxy-2-(thian-2-yl)-1H-pyrimidin-6-one
CID 80620344
2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941325
5-bromo-4-cyclopentyl-2-(thian-2-yl)-1H-pyrimidin-6-one
CID 136729636
2-(4-tert-butylcyclohexyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one
CID 66286365
2-(thiolan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941556
2-(thian-2-yl)-1H-pyrimidin-6-one
CID 80621116
5-cyclopentyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one
CID 103344653
5-bromo-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one
CID 79970766
4-cyclopentyl-2-cyclopropyl-5-iodo-1H-pyrimidin-6-one
CID 136729802
2-(1,4-dithian-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 79972985
6-bromo-7-fluoro-2-[(2R)-thiolan-2-yl]-3H-quinazolin-4-one
CID 136743812
2-(thian-2-yl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid
CID 112582636

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-iodo-2-(thian-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-iodo-2-(thian-2-yl)-1H-pyrimidin-6-one (CID 80621561) is 4-hydroxy-5-iodo-2-(thian-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-iodo-2-(thian-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-iodo-2-(thian-2-yl)-1H-pyrimidin-6-one is O=c1[nH]c(C2CCCCS2)nc(O)c1I.
What is the InChIKey of 4-hydroxy-5-iodo-2-(thian-2-yl)-1H-pyrimidin-6-one?
The InChIKey is DVUYPBADZBALEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O2S/c10-6-8(13)11-7(12-9(6)14)5-3-1-2-4-15-5/h5H,1-4H2,(H2,11,12,13,14).
What are the key properties of 4-hydroxy-5-iodo-2-(thian-2-yl)-1H-pyrimidin-6-one?
4-hydroxy-5-iodo-2-(thian-2-yl)-1H-pyrimidin-6-one has a molecular weight of 338.17 g/mol, XLogP of 2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-iodo-2-(thian-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 80621561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).