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

C9H15N3O2S — CID 136805780

IUPAC4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
SMILESCSCC(C)(O)CNc1cc(=O)[nH]cn1
InChIInChI=1S/C9H15N3O2S/c1-9(14,5-15-2)4-10-7-3-8(13)12-6-11-7/h3,6,14H,4-5H2,1-2H3,(H2,10,11,12,13)
InChIKeyXRBKKUZXXZZKMC-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.30
Rot. Bonds5

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

4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one (PubChem CID 136805780) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
PubChem CID136805780
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
SMILESCSCC(C)(O)CNc1cc(=O)[nH]cn1
InChIInChI=1S/C9H15N3O2S/c1-9(14,5-15-2)4-10-7-3-8(13)12-6-11-7/h3,6,14H,4-5H2,1-2H3,(H2,10,11,12,13)
InChIKeyXRBKKUZXXZZKMC-UHFFFAOYSA-N
XLogP0.30
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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]-2-methyl-1H-pyrimidin-6-one
CID 136805779
4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136805781
5-chloro-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
CID 136805782
4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136956750
4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one
CID 136957189
4-[(2-hydroxy-2-methylpropyl)-methylamino]-1H-pyrimidin-6-one
CID 136957984
4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
CID 136975802
4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
CID 136975812
4-(2-methylsulfanylpropylamino)-1H-pyrimidin-6-one
CID 136977011
4-(4-methylsulfanylbutan-2-ylamino)-1H-pyrimidin-6-one
CID 136977088

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one (CID 136805780) is 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one is CSCC(C)(O)CNc1cc(=O)[nH]cn1.
What is the InChIKey of 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is XRBKKUZXXZZKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-9(14,5-15-2)4-10-7-3-8(13)12-6-11-7/h3,6,14H,4-5H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one?
4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 229.30 g/mol, XLogP of 0.30, 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]-1H-pyrimidin-6-one is sourced from PubChem (CID 136805780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).