4-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-iodo-1H-pyrimidin-6-one

C9H14IN3O2 — CID 136957007

IUPAC4-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)(CO)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-9(2,4-14)3-11-7-6(10)8(15)13-5-12-7/h5,14H,3-4H2,1-2H3,(H2,11,12,13,15)
InChIKeyNQTYBZINNVIJDA-UHFFFAOYSA-N
MW323.13 g/mol
LogP0.80
Rot. Bonds4

About 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136957007) has the molecular formula C9H14IN3O2 and a molecular weight of 323.13 g/mol. Its IUPAC name is 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136957007
Molecular FormulaC9H14IN3O2
Molecular Weight323.13 g/mol
Exact Mass323.01
IUPAC Name4-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)(CO)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-9(2,4-14)3-11-7-6(10)8(15)13-5-12-7/h5,14H,3-4H2,1-2H3,(H2,11,12,13,15)
InChIKeyNQTYBZINNVIJDA-UHFFFAOYSA-N
XLogP0.80
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 50.80
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-difluoro-3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136849688
4-[3-(2-hydroxyethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136730528
4-(4-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136772471
4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136847975
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136857356
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136864264
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136949428
4-(3-ethoxypropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956013
4-(3-hydroxypropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956027
4-(2,2-dimethylpropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956280
5-iodo-4-[(3-methoxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136956420
4-[(3-hydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956791

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136957007) is 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-iodo-1H-pyrimidin-6-one is CC(C)(CO)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is NQTYBZINNVIJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O2/c1-9(2,4-14)3-11-7-6(10)8(15)13-5-12-7/h5,14H,3-4H2,1-2H3,(H2,11,12,13,15).
What are the key properties of 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 323.13 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).