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

C9H14IN3O2S — CID 136901139

IUPAC4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCSC(CO)C(C)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2S/c1-5(6(3-14)16-2)13-8-7(10)9(15)12-4-11-8/h4-6,14H,3H2,1-2H3,(H2,11,12,13,15)
InChIKeyJQCAIQGNQZNMQL-UHFFFAOYSA-N
MW355.20 g/mol
LogP0.90
Rot. Bonds5

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

4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136901139) has the molecular formula C9H14IN3O2S and a molecular weight of 355.20 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136901139
Molecular FormulaC9H14IN3O2S
Molecular Weight355.20 g/mol
Exact Mass354.99
IUPAC Name4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCSC(CO)C(C)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2S/c1-5(6(3-14)16-2)13-8-7(10)9(15)12-4-11-8/h4-6,14H,3H2,1-2H3,(H2,11,12,13,15)
InChIKeyJQCAIQGNQZNMQL-UHFFFAOYSA-N
XLogP0.90
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-hydroxypentan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956973
N,N-diethyl-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanamide
CID 136957101
5-iodo-4-(1-methylsulfinylpropan-2-ylamino)-1H-pyrimidin-6-one
CID 136957156
4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136971853
4-(2,3-dimethylbutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956815
3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid
CID 106162775
4-[1-(4-ethylphenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136974375
4-(1-cyclohexylethylamino)-5-iodo-1H-pyrimidin-6-one
CID 137015485
5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
CID 136975807
5-iodo-4-(1-pyridin-2-ylethylamino)-1H-pyrimidin-6-one
CID 136973979
5-amino-4-(1-hydroxypropan-2-ylamino)-1H-pyrimidin-6-one
CID 136973951
4-(1-cyclopropylbutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956690

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136901139) is 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is CSC(CO)C(C)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is JQCAIQGNQZNMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O2S/c1-5(6(3-14)16-2)13-8-7(10)9(15)12-4-11-8/h4-6,14H,3H2,1-2H3,(H2,11,12,13,15).
What are the key properties of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 355.20 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136901139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).