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

C9H14IN3O2 — CID 136956908

IUPAC4-[(4-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(CCO)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-6(2-3-14)4-11-8-7(10)9(15)13-5-12-8/h5-6,14H,2-4H2,1H3,(H2,11,12,13,15)
InChIKeyVKHPEVUIMDUOTE-UHFFFAOYSA-N
MW323.13 g/mol
LogP0.80
Rot. Bonds5

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

4-[(4-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136956908) has the molecular formula C9H14IN3O2 and a molecular weight of 323.13 g/mol. Its IUPAC name is 4-[(4-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136956908
Molecular FormulaC9H14IN3O2
Molecular Weight323.13 g/mol
Exact Mass323.01
IUPAC Name4-[(4-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(CCO)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-6(2-3-14)4-11-8-7(10)9(15)13-5-12-8/h5-6,14H,2-4H2,1H3,(H2,11,12,13,15)
InChIKeyVKHPEVUIMDUOTE-UHFFFAOYSA-N
XLogP0.80
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Amino-2-(4-hydroxybutylamino)-5-iodo-3-methylpyrimidin-4-one
CID 169947188
4-[4-hydroxybutyl(methyl)amino]-1H-pyrimidin-6-one
CID 135453817
4-[(2-hydroxy-4-methylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136703835
4-[2-(2-hydroxyethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
CID 136704099
5-iodo-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136723594
4-(5-hydroxypentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136759217
4-(4-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136772471
4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136772474
4-[(3-hydroxy-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136805772
4-[(3-ethyl-2-hydroxypentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136817761
4-[(1-hydroxy-4-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136847966
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136857355

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136956908) is 4-[(4-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one is CC(CCO)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(4-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is VKHPEVUIMDUOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O2/c1-6(2-3-14)4-11-8-7(10)9(15)13-5-12-8/h5-6,14H,2-4H2,1H3,(H2,11,12,13,15).
What are the key properties of 4-[(4-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(4-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 323.13 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136956908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).