6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(thiophen-3-ylmethyl)pyrimidine-2,4-dione

C18H22N4O2S — CID 172561821

IUPAC6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(thiophen-3-ylmethyl)pyrimidine-2,4-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccsc2)c1=O
InChIInChI=1S/C18H22N4O2S/c1-2-3-8-21-16(20-7-4-5-15(19)12-20)10-17(23)22(18(21)24)11-14-6-9-25-13-14/h6,9-10,13,15H,4-5,7-8,11-12,19H2,1H3/t15-/m1/s1
InChIKeySKCJVQJPCYEPEZ-OAHLLOKOSA-N
MW358.47 g/mol
LogP1.07
Rot. Bonds4

About 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(thiophen-3-ylmethyl)pyrimidine-2,4-dione

6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(thiophen-3-ylmethyl)pyrimidine-2,4-dione (PubChem CID 172561821) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(thiophen-3-ylmethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(thiophen-3-ylmethyl)pyrimidine-2,4-dione
PubChem CID172561821
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(thiophen-3-ylmethyl)pyrimidine-2,4-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccsc2)c1=O
InChIInChI=1S/C18H22N4O2S/c1-2-3-8-21-16(20-7-4-5-15(19)12-20)10-17(23)22(18(21)24)11-14-6-9-25-13-14/h6,9-10,13,15H,4-5,7-8,11-12,19H2,1H3/t15-/m1/s1
InChIKeySKCJVQJPCYEPEZ-OAHLLOKOSA-N
XLogP1.07
TPSA73.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(thiophen-3-ylmethyl)pyrimidine-2,4-dione with MolForge

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Related Compounds

6-[(3R)-3-aminopiperidin-1-yl]-1,3-bis(but-2-ynyl)pyrimidine-2,4-dione
CID 72707536
methyl 2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoate
CID 155511987
2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-4-cyanobenzoic acid
CID 155540375
methyl 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate
CID 164618992
methyl 3-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-bromobenzoate
CID 164611238
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 11487504
6-[[6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonitrile
CID 76974260
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuteriomethyl)pyrimidin-1-yl]methyl]benzonitrile
CID 71313111
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]benzonitrile
CID 129009613
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 68859934
8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione
CID 68682309
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-ethyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione
CID 143196983

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(thiophen-3-ylmethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(thiophen-3-ylmethyl)pyrimidine-2,4-dione (CID 172561821) is 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(thiophen-3-ylmethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(thiophen-3-ylmethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(thiophen-3-ylmethyl)pyrimidine-2,4-dione is CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccsc2)c1=O.
What is the InChIKey of 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(thiophen-3-ylmethyl)pyrimidine-2,4-dione?
The InChIKey is SKCJVQJPCYEPEZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-2-3-8-21-16(20-7-4-5-15(19)12-20)10-17(23)22(18(21)24)11-14-6-9-25-13-14/h6,9-10,13,15H,4-5,7-8,11-12,19H2,1H3/t15-/m1/s1.
What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(thiophen-3-ylmethyl)pyrimidine-2,4-dione?
6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(thiophen-3-ylmethyl)pyrimidine-2,4-dione has a molecular weight of 358.47 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(thiophen-3-ylmethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 172561821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).