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

C8H12IN3O3 — CID 136956900

IUPAC4-[(2,3-dihydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(O)(CO)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H12IN3O3/c1-8(15,3-13)2-10-6-5(9)7(14)12-4-11-6/h4,13,15H,2-3H2,1H3,(H2,10,11,12,14)
InChIKeyYZLZALNQPPJFGA-UHFFFAOYSA-N
MW325.11 g/mol
LogP-0.47
Rot. Bonds4

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

4-[(2,3-dihydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136956900) has the molecular formula C8H12IN3O3 and a molecular weight of 325.11 g/mol. Its IUPAC name is 4-[(2,3-dihydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,3-dihydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136956900
Molecular FormulaC8H12IN3O3
Molecular Weight325.11 g/mol
Exact Mass324.99
IUPAC Name4-[(2,3-dihydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(O)(CO)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H12IN3O3/c1-8(15,3-13)2-10-6-5(9)7(14)12-4-11-6/h4,13,15H,2-3H2,1H3,(H2,10,11,12,14)
InChIKeyYZLZALNQPPJFGA-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

4-(3,4-dihydroxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136766524
4-(3-hydroxypropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956027
4-(2-hydroxypropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956075
4-[(2-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956780
4-[(3-hydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956791
4-(3-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956808
5-bromo-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136956902
4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136956903
4-(2,3-dihydroxypropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956912
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957007
4-(2-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136957160
4-[(2-hydroxy-3-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957164

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,3-dihydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136956900) is 4-[(2,3-dihydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,3-dihydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,3-dihydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one is CC(O)(CO)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(2,3-dihydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is YZLZALNQPPJFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IN3O3/c1-8(15,3-13)2-10-6-5(9)7(14)12-4-11-6/h4,13,15H,2-3H2,1H3,(H2,10,11,12,14).
What are the key properties of 4-[(2,3-dihydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(2,3-dihydroxy-2-methylpropyl)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-[(2,3-dihydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136956900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).