5-iodo-4-[methyl-(4-oxocyclohexyl)amino]-1H-pyrimidin-6-one

C11H14IN3O2 — CID 136973325

IUPAC5-iodo-4-[methyl-(4-oxocyclohexyl)amino]-1H-pyrimidin-6-one
SMILESCN(c1nc[nH]c(=O)c1I)C1CCC(=O)CC1
InChIInChI=1S/C11H14IN3O2/c1-15(7-2-4-8(16)5-3-7)10-9(12)11(17)14-6-13-10/h6-7H,2-5H2,1H3,(H,13,14,17)
InChIKeyXGDALUTZVUXRQX-UHFFFAOYSA-N
MW347.16 g/mol
LogP1.32
Rot. Bonds2

About 5-iodo-4-[methyl-(4-oxocyclohexyl)amino]-1H-pyrimidin-6-one

5-iodo-4-[methyl-(4-oxocyclohexyl)amino]-1H-pyrimidin-6-one (PubChem CID 136973325) has the molecular formula C11H14IN3O2 and a molecular weight of 347.16 g/mol. Its IUPAC name is 5-iodo-4-[methyl-(4-oxocyclohexyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[methyl-(4-oxocyclohexyl)amino]-1H-pyrimidin-6-one
PubChem CID136973325
Molecular FormulaC11H14IN3O2
Molecular Weight347.16 g/mol
Exact Mass347.01
IUPAC Name5-iodo-4-[methyl-(4-oxocyclohexyl)amino]-1H-pyrimidin-6-one
SMILESCN(c1nc[nH]c(=O)c1I)C1CCC(=O)CC1
InChIInChI=1S/C11H14IN3O2/c1-15(7-2-4-8(16)5-3-7)10-9(12)11(17)14-6-13-10/h6-7H,2-5H2,1H3,(H,13,14,17)
InChIKeyXGDALUTZVUXRQX-UHFFFAOYSA-N
XLogP1.32
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 51.32
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

4-[cyclohexyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136970671
4-(2-acetylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136973309
4-[methyl-(4-oxocyclohexyl)amino]-1H-pyrimidin-6-one
CID 136973319
5-chloro-4-[methyl-(4-oxocyclohexyl)amino]-1H-pyrimidin-6-one
CID 136973323
5-bromo-4-[methyl-(4-oxocyclohexyl)amino]-1H-pyrimidin-6-one
CID 136973324
5-amino-4-[methyl-(4-oxocyclohexyl)amino]-1H-pyrimidin-6-one
CID 136973326
4-[cyclohexyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136993902

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[methyl-(4-oxocyclohexyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[methyl-(4-oxocyclohexyl)amino]-1H-pyrimidin-6-one (CID 136973325) is 5-iodo-4-[methyl-(4-oxocyclohexyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[methyl-(4-oxocyclohexyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[methyl-(4-oxocyclohexyl)amino]-1H-pyrimidin-6-one is CN(c1nc[nH]c(=O)c1I)C1CCC(=O)CC1.
What is the InChIKey of 5-iodo-4-[methyl-(4-oxocyclohexyl)amino]-1H-pyrimidin-6-one?
The InChIKey is XGDALUTZVUXRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN3O2/c1-15(7-2-4-8(16)5-3-7)10-9(12)11(17)14-6-13-10/h6-7H,2-5H2,1H3,(H,13,14,17).
What are the key properties of 5-iodo-4-[methyl-(4-oxocyclohexyl)amino]-1H-pyrimidin-6-one?
5-iodo-4-[methyl-(4-oxocyclohexyl)amino]-1H-pyrimidin-6-one has a molecular weight of 347.16 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[methyl-(4-oxocyclohexyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136973325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).