2-(1-butan-2-yl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N,N-diethylacetamide

C16H27N3O3S — CID 135402234

IUPAC2-(1-butan-2-yl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N,N-diethylacetamide
SMILESCCc1c(O)nc(SCC(=O)N(CC)CC)n(C(C)CC)c1=O
InChIInChI=1S/C16H27N3O3S/c1-6-11(5)19-15(22)12(7-2)14(21)17-16(19)23-10-13(20)18(8-3)9-4/h11,21H,6-10H2,1-5H3
InChIKeyNHQRSFMHFDTVLD-UHFFFAOYSA-N
MW341.48 g/mol
LogP2.44
Rot. Bonds8

About 2-(1-butan-2-yl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N,N-diethylacetamide

2-(1-butan-2-yl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N,N-diethylacetamide (PubChem CID 135402234) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 2-(1-butan-2-yl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(1-butan-2-yl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N,N-diethylacetamide
PubChem CID135402234
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name2-(1-butan-2-yl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N,N-diethylacetamide
SMILESCCc1c(O)nc(SCC(=O)N(CC)CC)n(C(C)CC)c1=O
InChIInChI=1S/C16H27N3O3S/c1-6-11(5)19-15(22)12(7-2)14(21)17-16(19)23-10-13(20)18(8-3)9-4/h11,21H,6-10H2,1-5H3
InChIKeyNHQRSFMHFDTVLD-UHFFFAOYSA-N
XLogP2.44
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butan-2-yl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-(1-butan-2-yl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N,N-diethylacetamide (CID 135402234) is 2-(1-butan-2-yl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-(1-butan-2-yl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-(1-butan-2-yl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N,N-diethylacetamide is CCc1c(O)nc(SCC(=O)N(CC)CC)n(C(C)CC)c1=O.
What is the InChIKey of 2-(1-butan-2-yl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N,N-diethylacetamide?
The InChIKey is NHQRSFMHFDTVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-6-11(5)19-15(22)12(7-2)14(21)17-16(19)23-10-13(20)18(8-3)9-4/h11,21H,6-10H2,1-5H3.
What are the key properties of 2-(1-butan-2-yl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N,N-diethylacetamide?
2-(1-butan-2-yl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N,N-diethylacetamide has a molecular weight of 341.48 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butan-2-yl-5-ethyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 135402234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).