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

C9H14IN3O2 — CID 136956780

IUPAC4-[(2-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC(C)(O)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-3-9(2,15)4-11-7-6(10)8(14)13-5-12-7/h5,15H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyURLZQYPASQGYHT-UHFFFAOYSA-N
MW323.13 g/mol
LogP0.95
Rot. Bonds4

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

4-[(2-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136956780) has the molecular formula C9H14IN3O2 and a molecular weight of 323.13 g/mol. Its IUPAC name is 4-[(2-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136956780
Molecular FormulaC9H14IN3O2
Molecular Weight323.13 g/mol
Exact Mass323.01
IUPAC Name4-[(2-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC(C)(O)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-3-9(2,15)4-11-7-6(10)8(14)13-5-12-7/h5,15H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyURLZQYPASQGYHT-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
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-hydroxy-2-methylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136819392
4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136857372
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136864253
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-ethyl-2-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956751
4-[(2-ethyl-2-hydroxybutyl)amino]-1H-pyrimidin-6-one
CID 136956754
5-bromo-4-[(2-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
CID 136956782
4-[(2-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
CID 136956783
4-[(1-hydroxycyclopentyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956795
4-[(2,3-dihydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956900
4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956904

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136956780) is 4-[(2-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one is CCC(C)(O)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(2-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is URLZQYPASQGYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O2/c1-3-9(2,15)4-11-7-6(10)8(14)13-5-12-7/h5,15H,3-4H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 4-[(2-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(2-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 323.13 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136956780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).