N-tert-butyl-2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C12H19N3O3S — CID 1073907

IUPACN-tert-butyl-2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCc1c(O)nc(SCC(=O)NC(C)(C)C)[nH]c1=O
InChIInChI=1S/C12H19N3O3S/c1-5-7-9(17)13-11(14-10(7)18)19-6-8(16)15-12(2,3)4/h5-6H2,1-4H3,(H,15,16)(H2,13,14,17,18)
InChIKeyMMKYVWRXZOZMCY-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.04
Rot. Bonds4

About N-tert-butyl-2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-tert-butyl-2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 1073907) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is N-tert-butyl-2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID1073907
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC NameN-tert-butyl-2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCc1c(O)nc(SCC(=O)NC(C)(C)C)[nH]c1=O
InChIInChI=1S/C12H19N3O3S/c1-5-7-9(17)13-11(14-10(7)18)19-6-8(16)15-12(2,3)4/h5-6H2,1-4H3,(H,15,16)(H2,13,14,17,18)
InChIKeyMMKYVWRXZOZMCY-UHFFFAOYSA-N
XLogP1.04
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 1073907) is N-tert-butyl-2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCc1c(O)nc(SCC(=O)NC(C)(C)C)[nH]c1=O.
What is the InChIKey of N-tert-butyl-2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is MMKYVWRXZOZMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-5-7-9(17)13-11(14-10(7)18)19-6-8(16)15-12(2,3)4/h5-6H2,1-4H3,(H,15,16)(H2,13,14,17,18).
What are the key properties of N-tert-butyl-2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-tert-butyl-2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 285.37 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 1073907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).