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

C8H12IN3O2 — CID 136970374

IUPAC4-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)(CO)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H12IN3O2/c1-8(2,3-13)12-6-5(9)7(14)11-4-10-6/h4,13H,3H2,1-2H3,(H2,10,11,12,14)
InChIKeyZSYLLTOVDSHBAP-UHFFFAOYSA-N
MW309.11 g/mol
LogP0.56
Rot. Bonds3

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

4-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136970374) has the molecular formula C8H12IN3O2 and a molecular weight of 309.11 g/mol. Its IUPAC name is 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136970374
Molecular FormulaC8H12IN3O2
Molecular Weight309.11 g/mol
Exact Mass309.00
IUPAC Name4-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)(CO)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H12IN3O2/c1-8(2,3-13)12-6-5(9)7(14)11-4-10-6/h4,13H,3H2,1-2H3,(H2,10,11,12,14)
InChIKeyZSYLLTOVDSHBAP-UHFFFAOYSA-N
XLogP0.56
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 50.56
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-[(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]-1H-pyrimidin-6-one
CID 136866839
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
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-[(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-(2-hydroxyethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956024
4-(2-hydroxypropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956075
4-(1,3-dihydroxypropan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956711

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136970374) is 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is CC(C)(CO)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ZSYLLTOVDSHBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IN3O2/c1-8(2,3-13)12-6-5(9)7(14)11-4-10-6/h4,13H,3H2,1-2H3,(H2,10,11,12,14).
What are the key properties of 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 309.11 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136970374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).