4-[(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanal

C12H18N2O2S — CID 142437442

IUPAC4-[(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanal
SMILESCCc1nc(SCCCC=O)[nH]c(=O)c1CC
InChIInChI=1S/C12H18N2O2S/c1-3-9-10(4-2)13-12(14-11(9)16)17-8-6-5-7-15/h7H,3-6,8H2,1-2H3,(H,13,14,16)
InChIKeyYTASTVUGEWBFMA-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.97
Rot. Bonds7

About 4-[(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanal

4-[(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanal (PubChem CID 142437442) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-[(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanal.

Molecular Properties

Compound Name4-[(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanal
PubChem CID142437442
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name4-[(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanal
SMILESCCc1nc(SCCCC=O)[nH]c(=O)c1CC
InChIInChI=1S/C12H18N2O2S/c1-3-9-10(4-2)13-12(14-11(9)16)17-8-6-5-7-15/h7H,3-6,8H2,1-2H3,(H,13,14,16)
InChIKeyYTASTVUGEWBFMA-UHFFFAOYSA-N
XLogP1.97
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanal?
The IUPAC name of 4-[(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanal (CID 142437442) is 4-[(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanal.
What is the SMILES notation for 4-[(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanal?
The canonical SMILES for 4-[(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanal is CCc1nc(SCCCC=O)[nH]c(=O)c1CC.
What is the InChIKey of 4-[(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanal?
The InChIKey is YTASTVUGEWBFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-9-10(4-2)13-12(14-11(9)16)17-8-6-5-7-15/h7H,3-6,8H2,1-2H3,(H,13,14,16).
What are the key properties of 4-[(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanal?
4-[(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanal has a molecular weight of 254.35 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanal is sourced from PubChem (CID 142437442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).