2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

C12H21N3O2S — CID 136968113

IUPAC2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(O)CNC(C)(C)C)n1
InChIInChI=1S/C12H21N3O2S/c1-8-5-10(17)15-11(14-8)18-7-9(16)6-13-12(2,3)4/h5,9,13,16H,6-7H2,1-4H3,(H,14,15,17)
InChIKeyOFYBEHUNHLSALU-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.92
Rot. Bonds5

About 2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 136968113) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID136968113
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(O)CNC(C)(C)C)n1
InChIInChI=1S/C12H21N3O2S/c1-8-5-10(17)15-11(14-8)18-7-9(16)6-13-12(2,3)4/h5,9,13,16H,6-7H2,1-4H3,(H,14,15,17)
InChIKeyOFYBEHUNHLSALU-UHFFFAOYSA-N
XLogP0.92
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanimidamide
CID 135922171
1-(tert-butylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropan-2-ol
CID 115476345
2-[3-(cyclopropylamino)-2-hydroxypropyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135906782
1-(tert-butylamino)-3-(2,4-dimethylphenyl)sulfanylpropan-2-ol
CID 113317839
2-(2-amino-2-cyclopentylethyl)sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136913797
3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135410546
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135412196
2-[2-cyclopentyl-2-(propylamino)ethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136913802
2-[(5-aminopyrazin-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 136980695
2,2-dimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanenitrile
CID 136980818
2-[2-(ethylaminomethyl)prop-2-enylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 136810805
4-methyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135537907

Frequently Asked Questions

What is the IUPAC name of 2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 136968113) is 2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCC(O)CNC(C)(C)C)n1.
What is the InChIKey of 2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is OFYBEHUNHLSALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-8-5-10(17)15-11(14-8)18-7-9(16)6-13-12(2,3)4/h5,9,13,16H,6-7H2,1-4H3,(H,14,15,17).
What are the key properties of 2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 271.39 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136968113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).