ethyl N-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]carbamate

C12H17N3O4S — CID 135414675

IUPACethyl N-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]carbamate
SMILESCCCc1cc(=O)[nH]c(SCC(=O)NC(=O)OCC)n1
InChIInChI=1S/C12H17N3O4S/c1-3-5-8-6-9(16)14-11(13-8)20-7-10(17)15-12(18)19-4-2/h6H,3-5,7H2,1-2H3,(H,13,14,16)(H,15,17,18)
InChIKeyGKEXMQMRLYBRKG-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.09
Rot. Bonds6

About ethyl N-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]carbamate

ethyl N-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]carbamate (PubChem CID 135414675) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl N-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]carbamate
PubChem CID135414675
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Nameethyl N-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]carbamate
SMILESCCCc1cc(=O)[nH]c(SCC(=O)NC(=O)OCC)n1
InChIInChI=1S/C12H17N3O4S/c1-3-5-8-6-9(16)14-11(13-8)20-7-10(17)15-12(18)19-4-2/h6H,3-5,7H2,1-2H3,(H,13,14,16)(H,15,17,18)
InChIKeyGKEXMQMRLYBRKG-UHFFFAOYSA-N
XLogP1.09
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-Hydroxy-6-propyl-2-pyrimidinylthio)acetamide
CID 135415403
Methyl 2-((4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetate
CID 135561576
2-propan-2-ylsulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135561381
ethyl 2-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 136284711
Ethyl 2-(4-oxo-6-propyl-3-hydropyrimidin-2-ylthio)acetate
CID 135726384
methyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanoate
CID 135877985
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetaldehyde
CID 135991813
ethane;2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
CID 142437488
2-(2-methoxyethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135464393
methyl 2-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135500475
Methyl 2-[(4-ethyl-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]propanoate
CID 135544228
ethyl (2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135561402

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]carbamate (CID 135414675) is ethyl N-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]carbamate is CCCc1cc(=O)[nH]c(SCC(=O)NC(=O)OCC)n1.
What is the InChIKey of ethyl N-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]carbamate?
The InChIKey is GKEXMQMRLYBRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-3-5-8-6-9(16)14-11(13-8)20-7-10(17)15-12(18)19-4-2/h6H,3-5,7H2,1-2H3,(H,13,14,16)(H,15,17,18).
What are the key properties of ethyl N-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]carbamate?
ethyl N-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]carbamate has a molecular weight of 299.35 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]carbamate is sourced from PubChem (CID 135414675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).