6-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione

C12H21N3O3S — CID 106310313

IUPAC6-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(CNCCSCCCO)cc(=O)n(C)c1=O
InChIInChI=1S/C12H21N3O3S/c1-14-10(8-11(17)15(2)12(14)18)9-13-4-7-19-6-3-5-16/h8,13,16H,3-7,9H2,1-2H3
InChIKeyRQXJABMEPDRTAS-UHFFFAOYSA-N
MW287.39 g/mol
LogP-0.71
Rot. Bonds8

About 6-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione

6-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 106310313) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is 6-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID106310313
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Name6-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(CNCCSCCCO)cc(=O)n(C)c1=O
InChIInChI=1S/C12H21N3O3S/c1-14-10(8-11(17)15(2)12(14)18)9-13-4-7-19-6-3-5-16/h8,13,16H,3-7,9H2,1-2H3
InChIKeyRQXJABMEPDRTAS-UHFFFAOYSA-N
XLogP-0.71
TPSA76.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,4(1H,3H)-Pyrimidinedione, 6-methyl-3-(2-((2-methylpropyl)thio)ethyl)-
CID 3073855
6-[(3-Hydroxypropylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 43233549
2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-N-propylacetamide
CID 47152190
2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-N-prop-2-enylacetamide
CID 60396030
1,3-Dimethyl-6-[(2-methylsulfanylethylamino)methyl]pyrimidine-2,4-dione
CID 60705490
1,3-Dimethyl-6-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]pyrimidine-2,4-dione
CID 63964504
1,3-Dimethyl-6-[(3-methylsulfanylpropylamino)methyl]pyrimidine-2,4-dione
CID 63965800
1,3-Dimethyl-6-[(thiolan-2-ylmethylamino)methyl]pyrimidine-2,4-dione
CID 80585416
1,3-Dimethyl-6-[(thiolan-3-ylamino)methyl]pyrimidine-2,4-dione
CID 103062773
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 103767261
2-(2,4-dioxopyrimidin-1-yl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
CID 103767757
1,3-Dimethyl-6-[(5-methylsulfanylpentylamino)methyl]pyrimidine-2,4-dione
CID 105909870

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 106310313) is 6-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(CNCCSCCCO)cc(=O)n(C)c1=O.
What is the InChIKey of 6-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is RQXJABMEPDRTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-14-10(8-11(17)15(2)12(14)18)9-13-4-7-19-6-3-5-16/h8,13,16H,3-7,9H2,1-2H3.
What are the key properties of 6-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
6-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 287.39 g/mol, XLogP of -0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 106310313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).