2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide

C17H29N5OS — CID 72934449

IUPAC2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide
SMILESCCCCSc1nc(N)cc(N2CCC(CC(=O)N(C)C)CC2)n1
InChIInChI=1S/C17H29N5OS/c1-4-5-10-24-17-19-14(18)12-15(20-17)22-8-6-13(7-9-22)11-16(23)21(2)3/h12-13H,4-11H2,1-3H3,(H2,18,19,20)
InChIKeyHWRIHCCCTUQEPE-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.65
Rot. Bonds7

About 2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide

2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide (PubChem CID 72934449) has the molecular formula C17H29N5OS and a molecular weight of 351.52 g/mol. Its IUPAC name is 2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide
PubChem CID72934449
Molecular FormulaC17H29N5OS
Molecular Weight351.52 g/mol
Exact Mass351.21
IUPAC Name2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide
SMILESCCCCSc1nc(N)cc(N2CCC(CC(=O)N(C)C)CC2)n1
InChIInChI=1S/C17H29N5OS/c1-4-5-10-24-17-19-14(18)12-15(20-17)22-8-6-13(7-9-22)11-16(23)21(2)3/h12-13H,4-11H2,1-3H3,(H2,18,19,20)
InChIKeyHWRIHCCCTUQEPE-UHFFFAOYSA-N
XLogP2.65
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 72916955
6-[3-(aminomethyl)pyrrolidin-1-yl]-2-butylsulfanylpyrimidin-4-amine
CID 72908836
(3R)-1-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 97187667
2-[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide
CID 133442555
5-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 72913791
(1S,5R)-3-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133130079
2-butylsulfanyl-6-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-amine
CID 72881753
1-[(4aR,8aR)-7-(6-amino-2-butylsulfanylpyrimidin-4-yl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 72928546
2-(6-amino-2-butylsulfanylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 72875699
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 60626717
[1-(6-amino-2-propylpyrimidin-4-yl)piperidin-4-yl]methanol
CID 80945816
N-[[1-(6-amino-2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]acetamide
CID 102737091

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide (CID 72934449) is 2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide is CCCCSc1nc(N)cc(N2CCC(CC(=O)N(C)C)CC2)n1.
What is the InChIKey of 2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide?
The InChIKey is HWRIHCCCTUQEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5OS/c1-4-5-10-24-17-19-14(18)12-15(20-17)22-8-6-13(7-9-22)11-16(23)21(2)3/h12-13H,4-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide?
2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide has a molecular weight of 351.52 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 72934449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).