4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one

C8H12IN3O3 — CID 136957038

IUPAC4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(CO)(CO)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H12IN3O3/c1-8(2-13,3-14)12-6-5(9)7(15)11-4-10-6/h4,13-14H,2-3H2,1H3,(H2,10,11,12,15)
InChIKeyHVUNEDLNBGUDMB-UHFFFAOYSA-N
MW325.11 g/mol
LogP-0.47
Rot. Bonds4

About 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one

4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136957038) has the molecular formula C8H12IN3O3 and a molecular weight of 325.11 g/mol. Its IUPAC name is 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136957038
Molecular FormulaC8H12IN3O3
Molecular Weight325.11 g/mol
Exact Mass324.99
IUPAC Name4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(CO)(CO)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H12IN3O3/c1-8(2-13,3-14)12-6-5(9)7(15)11-4-10-6/h4,13-14H,2-3H2,1H3,(H2,10,11,12,15)
InChIKeyHVUNEDLNBGUDMB-UHFFFAOYSA-N
XLogP-0.47
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 5-0.47
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

5-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866835
5-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866836
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866839
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136866840
5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866841
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
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136871933
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
CID 136871935
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136949428
4-(2-hydroxyethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956024
4-(2-hydroxypropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956075

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136957038) is 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is CC(CO)(CO)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is HVUNEDLNBGUDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IN3O3/c1-8(2-13,3-14)12-6-5(9)7(15)11-4-10-6/h4,13-14H,2-3H2,1H3,(H2,10,11,12,15).
What are the key properties of 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 325.11 g/mol, XLogP of -0.47, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).