4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one

C11H16IN3O2 — CID 136746834

IUPAC4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCCCC2CO)c1I
InChIInChI=1S/C11H16IN3O2/c12-9-10(13-6-14-11(9)17)15-8-4-2-1-3-7(8)5-16/h6-8,16H,1-5H2,(H2,13,14,15,17)
InChIKeyMLXSFDJEUHWYAX-UHFFFAOYSA-N
MW349.17 g/mol
LogP1.34
Rot. Bonds3

About 4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one

4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136746834) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is 4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136746834
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC Name4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCCCC2CO)c1I
InChIInChI=1S/C11H16IN3O2/c12-9-10(13-6-14-11(9)17)15-8-4-2-1-3-7(8)5-16/h6-8,16H,1-5H2,(H2,13,14,15,17)
InChIKeyMLXSFDJEUHWYAX-UHFFFAOYSA-N
XLogP1.34
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-hydroxyethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
CID 136704099
4-[[2-(hydroxymethyl)cyclopentyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136746823
4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one
CID 136746831
5-amino-4-[[2-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
CID 136746832
5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
CID 136746838
4-[[2-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
CID 136746839
5-bromo-4-[[2-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
CID 136746840
4-[(3-hydroxycyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136823133
4-[(1-hydroxy-4-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136847966
4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136956558
4-[(2-hydroxycyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136956807
4-[[2-(hydroxymethyl)cyclopentyl]methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956873

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one (CID 136746834) is 4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2CCCCC2CO)c1I.
What is the InChIKey of 4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is MLXSFDJEUHWYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2/c12-9-10(13-6-14-11(9)17)15-8-4-2-1-3-7(8)5-16/h6-8,16H,1-5H2,(H2,13,14,15,17).
What are the key properties of 4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one?
4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 349.17 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136746834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).