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

C9H14IN3O2S — CID 136805781

IUPAC4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCSCC(C)(O)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2S/c1-9(15,4-16-2)3-11-7-6(10)8(14)13-5-12-7/h5,15H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyXWYJDYGOWBPPFR-UHFFFAOYSA-N
MW355.20 g/mol
LogP0.90
Rot. Bonds5

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

4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136805781) has the molecular formula C9H14IN3O2S and a molecular weight of 355.20 g/mol. Its IUPAC name is 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136805781
Molecular FormulaC9H14IN3O2S
Molecular Weight355.20 g/mol
Exact Mass354.99
IUPAC Name4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCSCC(C)(O)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2S/c1-9(15,4-16-2)3-11-7-6(10)8(14)13-5-12-7/h5,15H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyXWYJDYGOWBPPFR-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-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136805775
5-amino-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
CID 136805776
5-bromo-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
CID 136805777
4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
CID 136805780
5-chloro-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
CID 136805782
4-[(2-hydroxy-2-methylpropyl)-methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136957981
5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
CID 136975807
5-iodo-4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
CID 136975816
5-iodo-4-(2-methylsulfanylpropylamino)-1H-pyrimidin-6-one
CID 136977016
5-iodo-4-[(2-methyl-2-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
CID 136977127
5-iodo-4-(4-methylsulfanylbutylamino)-1H-pyrimidin-6-one
CID 136977216
5-iodo-4-(3-methylsulfanylbutylamino)-1H-pyrimidin-6-one
CID 136977272

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136805781) is 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-iodo-1H-pyrimidin-6-one is CSCC(C)(O)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is XWYJDYGOWBPPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O2S/c1-9(15,4-16-2)3-11-7-6(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-methyl-3-methylsulfanylpropyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)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-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136805781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).