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

C11H16IN3O2 — CID 136956558

IUPAC4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2(CO)CCCCC2)c1I
InChIInChI=1S/C11H16IN3O2/c12-8-9(13-7-14-10(8)17)15-11(6-16)4-2-1-3-5-11/h7,16H,1-6H2,(H2,13,14,15,17)
InChIKeyZLRVHCOFESSVFL-UHFFFAOYSA-N
MW349.17 g/mol
LogP1.48
Rot. Bonds3

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

4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136956558) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is 4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136956558
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC Name4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2(CO)CCCCC2)c1I
InChIInChI=1S/C11H16IN3O2/c12-8-9(13-7-14-10(8)17)15-11(6-16)4-2-1-3-5-11/h7,16H,1-6H2,(H2,13,14,15,17)
InChIKeyZLRVHCOFESSVFL-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
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)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136746834
4-[(3-hydroxycyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136823133
5-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
CID 136956559
4-[[1-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
CID 136956560
4-[[1-(hydroxymethyl)cyclopentyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136956565
4-[(1-hydroxycyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956784
4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956877
4-[3-(hydroxymethyl)pentan-3-ylamino]-5-iodo-1H-pyrimidin-6-one
CID 136975424
4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one
CID 136975430
5-bromo-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one
CID 136975432
5-amino-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one
CID 136975433

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one (CID 136956558) is 4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2(CO)CCCCC2)c1I.
What is the InChIKey of 4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ZLRVHCOFESSVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2/c12-8-9(13-7-14-10(8)17)15-11(6-16)4-2-1-3-5-11/h7,16H,1-6H2,(H2,13,14,15,17).
What are the key properties of 4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one?
4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 349.17 g/mol, XLogP of 1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136956558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).