2-[[4-(cyclohexylmethyl)-5-ethyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde

C15H22N2O2S — CID 139475605

IUPAC2-[[4-(cyclohexylmethyl)-5-ethyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde
SMILESCCc1c(CC2CCCCC2)nc(SCC=O)[nH]c1=O
InChIInChI=1S/C15H22N2O2S/c1-2-12-13(10-11-6-4-3-5-7-11)16-15(17-14(12)19)20-9-8-18/h8,11H,2-7,9-10H2,1H3,(H,16,17,19)
InChIKeyWZGZBAIFSZTGHH-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.75
Rot. Bonds6

About 2-[[4-(cyclohexylmethyl)-5-ethyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde

2-[[4-(cyclohexylmethyl)-5-ethyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde (PubChem CID 139475605) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[[4-(cyclohexylmethyl)-5-ethyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde.

Molecular Properties

Compound Name2-[[4-(cyclohexylmethyl)-5-ethyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde
PubChem CID139475605
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-[[4-(cyclohexylmethyl)-5-ethyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde
SMILESCCc1c(CC2CCCCC2)nc(SCC=O)[nH]c1=O
InChIInChI=1S/C15H22N2O2S/c1-2-12-13(10-11-6-4-3-5-7-11)16-15(17-14(12)19)20-9-8-18/h8,11H,2-7,9-10H2,1H3,(H,16,17,19)
InChIKeyWZGZBAIFSZTGHH-UHFFFAOYSA-N
XLogP2.75
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclohexylmethyl)-5-ethyl-2-isobutylsulfanyl-1H-pyrimidin-6-one
CID 135955695
4-(cyclohexylmethyl)-2-isobutylsulfanyl-5-isopropyl-1H-pyrimidin-6-one
CID 135955956
4-(cyclohexylmethyl)-2-isobutylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 136192909
2-[[6-methyl-5-(3-methylbutyl)-4-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135491344
6-Cyclohexylmethyl-2-cyclohexylsulfanyl-5-isopropylpyrimidin-4(3H)-one
CID 135955955
2-(Ethylthio)-5-isobutyl-6-methyl-4-pyrimidinol
CID 135921603
2-butan-2-ylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
CID 135955699
4-cyclohexyl-6-oxo-2-(2-oxoethylsulfanyl)-1H-pyrimidine-5-carbonitrile
CID 137257354
2-[[4-(cyclohexylmethyl)-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde
CID 139475896
4-(cyclohexylmethyl)-2-methylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 141193915
4-(1-cyclohexylethyl)-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
CID 135937858
4-(cyclohexylmethyl)-5-ethyl-2-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one
CID 135955696

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclohexylmethyl)-5-ethyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde?
The IUPAC name of 2-[[4-(cyclohexylmethyl)-5-ethyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde (CID 139475605) is 2-[[4-(cyclohexylmethyl)-5-ethyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde.
What is the SMILES notation for 2-[[4-(cyclohexylmethyl)-5-ethyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde?
The canonical SMILES for 2-[[4-(cyclohexylmethyl)-5-ethyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde is CCc1c(CC2CCCCC2)nc(SCC=O)[nH]c1=O.
What is the InChIKey of 2-[[4-(cyclohexylmethyl)-5-ethyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde?
The InChIKey is WZGZBAIFSZTGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-12-13(10-11-6-4-3-5-7-11)16-15(17-14(12)19)20-9-8-18/h8,11H,2-7,9-10H2,1H3,(H,16,17,19).
What are the key properties of 2-[[4-(cyclohexylmethyl)-5-ethyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde?
2-[[4-(cyclohexylmethyl)-5-ethyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde has a molecular weight of 294.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclohexylmethyl)-5-ethyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde is sourced from PubChem (CID 139475605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).