[6-ethyl-4-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxo-1H-pyrimidin-5-yl]-oxosulfanium

C11H16N3O3S+ — CID 177144771

IUPAC[6-ethyl-4-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxo-1H-pyrimidin-5-yl]-oxosulfanium
SMILESCCc1[nH]c(=O)nc(NC2(CO)CCC2)c1[S+]=O
InChIInChI=1S/C11H15N3O3S/c1-2-7-8(18-17)9(13-10(16)12-7)14-11(6-15)4-3-5-11/h15H,2-6H2,1H3,(H-,12,13,14,16,17)/p+1
InChIKeyHLXTZAQSHMZQDE-UHFFFAOYSA-O
MW270.33 g/mol
LogP0.45
Rot. Bonds5

About [6-ethyl-4-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxo-1H-pyrimidin-5-yl]-oxosulfanium

[6-ethyl-4-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxo-1H-pyrimidin-5-yl]-oxosulfanium (PubChem CID 177144771) has the molecular formula C11H16N3O3S+ and a molecular weight of 270.33 g/mol. Its IUPAC name is [6-ethyl-4-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxo-1H-pyrimidin-5-yl]-oxosulfanium.

Molecular Properties

Compound Name[6-ethyl-4-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxo-1H-pyrimidin-5-yl]-oxosulfanium
PubChem CID177144771
Molecular FormulaC11H16N3O3S+
Molecular Weight270.33 g/mol
Exact Mass270.09
IUPAC Name[6-ethyl-4-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxo-1H-pyrimidin-5-yl]-oxosulfanium
SMILESCCc1[nH]c(=O)nc(NC2(CO)CCC2)c1[S+]=O
InChIInChI=1S/C11H15N3O3S/c1-2-7-8(18-17)9(13-10(16)12-7)14-11(6-15)4-3-5-11/h15H,2-6H2,1H3,(H-,12,13,14,16,17)/p+1
InChIKeyHLXTZAQSHMZQDE-UHFFFAOYSA-O
XLogP0.45
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-ethyl-4-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxo-1H-pyrimidin-5-yl]-oxosulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]cyclobutyl]methanol
CID 115886146
[1-[(9-tert-butyl-5-oxo-5λ4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl)amino]cyclobutyl]methanol
CID 176868462
[1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 80832991
[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]methanol
CID 115731831
[1-[(4,6-dimethylpyrimidin-2-yl)amino]cyclobutyl]methanol
CID 115774262
4-chloro-6-[[1-(hydroxymethyl)cyclohexyl]amino]-2-methylpyrimidine-5-carbaldehyde
CID 80733092
6-amino-1-ethyl-5-[[1-(hydroxymethyl)cyclobutyl]amino]pyrimidine-2,4-dione
CID 115731874
6-[[1-(hydroxymethyl)cyclopentyl]amino]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 138042244
[1-[[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 103330455
6-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]pyridine-3-carboxylic acid
CID 114093940
3-[[1-(hydroxymethyl)cyclohexyl]amino]-1-methylpyrazin-2-one
CID 62940974
[1-[(5-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]methanol
CID 115731868

Frequently Asked Questions

What is the IUPAC name of [6-ethyl-4-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxo-1H-pyrimidin-5-yl]-oxosulfanium?
The IUPAC name of [6-ethyl-4-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxo-1H-pyrimidin-5-yl]-oxosulfanium (CID 177144771) is [6-ethyl-4-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxo-1H-pyrimidin-5-yl]-oxosulfanium.
What is the SMILES notation for [6-ethyl-4-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxo-1H-pyrimidin-5-yl]-oxosulfanium?
The canonical SMILES for [6-ethyl-4-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxo-1H-pyrimidin-5-yl]-oxosulfanium is CCc1[nH]c(=O)nc(NC2(CO)CCC2)c1[S+]=O.
What is the InChIKey of [6-ethyl-4-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxo-1H-pyrimidin-5-yl]-oxosulfanium?
The InChIKey is HLXTZAQSHMZQDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15N3O3S/c1-2-7-8(18-17)9(13-10(16)12-7)14-11(6-15)4-3-5-11/h15H,2-6H2,1H3,(H-,12,13,14,16,17)/p+1.
What are the key properties of [6-ethyl-4-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxo-1H-pyrimidin-5-yl]-oxosulfanium?
[6-ethyl-4-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxo-1H-pyrimidin-5-yl]-oxosulfanium has a molecular weight of 270.33 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethyl-4-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxo-1H-pyrimidin-5-yl]-oxosulfanium is sourced from PubChem (CID 177144771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).