5-iodo-4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one

C8H10IN3O2S — CID 136994013

IUPAC5-iodo-4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCS(=O)CC2)c1I
InChIInChI=1S/C8H10IN3O2S/c9-6-7(10-5-11-8(6)13)12-1-3-15(14)4-2-12/h5H,1-4H2,(H,10,11,13)
InChIKeyIEPKOXNDLFBBRD-UHFFFAOYSA-N
MW339.16 g/mol
LogP-0.06
Rot. Bonds1

About 5-iodo-4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one

5-iodo-4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one (PubChem CID 136994013) has the molecular formula C8H10IN3O2S and a molecular weight of 339.16 g/mol. Its IUPAC name is 5-iodo-4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
PubChem CID136994013
Molecular FormulaC8H10IN3O2S
Molecular Weight339.16 g/mol
Exact Mass338.95
IUPAC Name5-iodo-4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCS(=O)CC2)c1I
InChIInChI=1S/C8H10IN3O2S/c9-6-7(10-5-11-8(6)13)12-1-3-15(14)4-2-12/h5H,1-4H2,(H,10,11,13)
InChIKeyIEPKOXNDLFBBRD-UHFFFAOYSA-N
XLogP-0.06
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-piperazin-1-yl-1H-pyrimidin-6-one
CID 136957743
4-[4-(bromomethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136971982
4-(4-cyclopentylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136954302
4-(4-tert-butylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957733
4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 137015987
4-(3-hydroxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957758
4-[4-(5-aminopentyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136972671
4-(3,3-dimethylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957881
4-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136979391
4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 137012742
4-[3-(chloromethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136971835
5-iodo-4-(3-propan-2-ylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136958087

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one (CID 136994013) is 5-iodo-4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCS(=O)CC2)c1I.
What is the InChIKey of 5-iodo-4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one?
The InChIKey is IEPKOXNDLFBBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10IN3O2S/c9-6-7(10-5-11-8(6)13)12-1-3-15(14)4-2-12/h5H,1-4H2,(H,10,11,13).
What are the key properties of 5-iodo-4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one?
5-iodo-4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one has a molecular weight of 339.16 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136994013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).