4-[(2-hydroxy-2-methylpropyl)-methylamino]-5-iodo-1H-pyrimidin-6-one

C9H14IN3O2 — CID 136957981

IUPAC4-[(2-hydroxy-2-methylpropyl)-methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCN(CC(C)(C)O)c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-9(2,15)4-13(3)7-6(10)8(14)12-5-11-7/h5,15H,4H2,1-3H3,(H,11,12,14)
InChIKeyBZITZMBRGSNUQL-UHFFFAOYSA-N
MW323.13 g/mol
LogP0.58
Rot. Bonds3

About 4-[(2-hydroxy-2-methylpropyl)-methylamino]-5-iodo-1H-pyrimidin-6-one

4-[(2-hydroxy-2-methylpropyl)-methylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136957981) has the molecular formula C9H14IN3O2 and a molecular weight of 323.13 g/mol. Its IUPAC name is 4-[(2-hydroxy-2-methylpropyl)-methylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-hydroxy-2-methylpropyl)-methylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136957981
Molecular FormulaC9H14IN3O2
Molecular Weight323.13 g/mol
Exact Mass323.01
IUPAC Name4-[(2-hydroxy-2-methylpropyl)-methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCN(CC(C)(C)O)c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-9(2,15)4-13(3)7-6(10)8(14)12-5-11-7/h5,15H,4H2,1-3H3,(H,11,12,14)
InChIKeyBZITZMBRGSNUQL-UHFFFAOYSA-N
XLogP0.58
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136805781
4-[(2-hydroxy-2-methylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136819392
4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-1H-pyrimidin-6-one
CID 136857371
4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136857372
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136869197
4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136870598
4-[(2-ethoxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136954501
4-(2-hydroxypropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956075
4-(2,2-dimethylpropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956280
5-bromo-4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136956749
4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136956750
4-[(2-ethyl-2-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956751

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-2-methylpropyl)-methylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-hydroxy-2-methylpropyl)-methylamino]-5-iodo-1H-pyrimidin-6-one (CID 136957981) is 4-[(2-hydroxy-2-methylpropyl)-methylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-hydroxy-2-methylpropyl)-methylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-hydroxy-2-methylpropyl)-methylamino]-5-iodo-1H-pyrimidin-6-one is CN(CC(C)(C)O)c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(2-hydroxy-2-methylpropyl)-methylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is BZITZMBRGSNUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O2/c1-9(2,15)4-13(3)7-6(10)8(14)12-5-11-7/h5,15H,4H2,1-3H3,(H,11,12,14).
What are the key properties of 4-[(2-hydroxy-2-methylpropyl)-methylamino]-5-iodo-1H-pyrimidin-6-one?
4-[(2-hydroxy-2-methylpropyl)-methylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 323.13 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-2-methylpropyl)-methylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).