3-(4-aminobutyl)-6-propan-2-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione

C13H19N3O2S — CID 82341923

IUPAC3-(4-aminobutyl)-6-propan-2-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)c1cc2c(=O)n(CCCCN)c(=O)[nH]c2s1
InChIInChI=1S/C13H19N3O2S/c1-8(2)10-7-9-11(19-10)15-13(18)16(12(9)17)6-4-3-5-14/h7-8H,3-6,14H2,1-2H3,(H,15,18)
InChIKeyWKLOMNYBEDAXFY-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.61
Rot. Bonds5

About 3-(4-aminobutyl)-6-propan-2-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione

3-(4-aminobutyl)-6-propan-2-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 82341923) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-(4-aminobutyl)-6-propan-2-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-aminobutyl)-6-propan-2-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID82341923
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name3-(4-aminobutyl)-6-propan-2-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)c1cc2c(=O)n(CCCCN)c(=O)[nH]c2s1
InChIInChI=1S/C13H19N3O2S/c1-8(2)10-7-9-11(19-10)15-13(18)16(12(9)17)6-4-3-5-14/h7-8H,3-6,14H2,1-2H3,(H,15,18)
InChIKeyWKLOMNYBEDAXFY-UHFFFAOYSA-N
XLogP1.61
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dioxo-6-propan-2-yl-1H-thieno[2,3-d]pyrimidin-3-yl)propanenitrile
CID 82342072
3-(3-hydroxypropyl)-6-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 82342099
4-(6-butyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)butanenitrile
CID 82342162
3-[[4-(aminomethyl)phenyl]methyl]-6-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 82342140
6-ethyl-3-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 59351643
3-(1-aminopropan-2-yl)-6-ethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 82342009
6-(aminomethyl)-1-(2-methylpropyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 63773438
6-cyclopropyl-3-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 59351729
6-phenyl-3-(4-phenylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 3295525
3-(3-aminopropyl)-8-methoxy-1H-quinazoline-2,4-dione
CID 117263372
3-(3-aminopropyl)-8-bromo-1H-quinazoline-2,4-dione
CID 117263362
3-(3-aminopropyl)-8-chloro-1H-quinazoline-2,4-dione
CID 117263361

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-6-propan-2-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(4-aminobutyl)-6-propan-2-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione (CID 82341923) is 3-(4-aminobutyl)-6-propan-2-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-aminobutyl)-6-propan-2-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-aminobutyl)-6-propan-2-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione is CC(C)c1cc2c(=O)n(CCCCN)c(=O)[nH]c2s1.
What is the InChIKey of 3-(4-aminobutyl)-6-propan-2-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is WKLOMNYBEDAXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-8(2)10-7-9-11(19-10)15-13(18)16(12(9)17)6-4-3-5-14/h7-8H,3-6,14H2,1-2H3,(H,15,18).
What are the key properties of 3-(4-aminobutyl)-6-propan-2-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
3-(4-aminobutyl)-6-propan-2-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 281.38 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-6-propan-2-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 82341923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).