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

C9H14IN3O3 — CID 136871933

IUPAC4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC(CO)(CO)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O3/c1-2-9(3-14,4-15)13-7-6(10)8(16)12-5-11-7/h5,14-15H,2-4H2,1H3,(H2,11,12,13,16)
InChIKeyDRZWACGXJJODIV-UHFFFAOYSA-N
MW339.13 g/mol
LogP-0.08
Rot. Bonds5

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

4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136871933) has the molecular formula C9H14IN3O3 and a molecular weight of 339.13 g/mol. Its IUPAC name is 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136871933
Molecular FormulaC9H14IN3O3
Molecular Weight339.13 g/mol
Exact Mass339.01
IUPAC Name4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC(CO)(CO)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O3/c1-2-9(3-14,4-15)13-7-6(10)8(16)12-5-11-7/h5,14-15H,2-4H2,1H3,(H2,11,12,13,16)
InChIKeyDRZWACGXJJODIV-UHFFFAOYSA-N
XLogP-0.08
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.13
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(hydroxymethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136730477
4-[(1-hydroxy-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136849678
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136866840
4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136870598
4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136870610
5-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
CID 136871932
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
CID 136871935
5-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
CID 136871936
5-amino-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
CID 136871937
4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136901120
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136949428
4-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956303

Frequently Asked Questions

What is the IUPAC name of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one (CID 136871933) is 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one is CCC(CO)(CO)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is DRZWACGXJJODIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O3/c1-2-9(3-14,4-15)13-7-6(10)8(16)12-5-11-7/h5,14-15H,2-4H2,1H3,(H2,11,12,13,16).
What are the key properties of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one?
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 339.13 g/mol, XLogP of -0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136871933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).