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

C16H24N2O2S — CID 139475896

IUPAC2-[[4-(cyclohexylmethyl)-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde
SMILESCC(C)c1c(CC2CCCCC2)nc(SCC=O)[nH]c1=O
InChIInChI=1S/C16H24N2O2S/c1-11(2)14-13(10-12-6-4-3-5-7-12)17-16(18-15(14)20)21-9-8-19/h8,11-12H,3-7,9-10H2,1-2H3,(H,17,18,20)
InChIKeyROIUPPVNTBYMTN-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.31
Rot. Bonds6

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

2-[[4-(cyclohexylmethyl)-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde (PubChem CID 139475896) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-[[4-(cyclohexylmethyl)-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde.

Molecular Properties

Compound Name2-[[4-(cyclohexylmethyl)-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde
PubChem CID139475896
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-[[4-(cyclohexylmethyl)-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde
SMILESCC(C)c1c(CC2CCCCC2)nc(SCC=O)[nH]c1=O
InChIInChI=1S/C16H24N2O2S/c1-11(2)14-13(10-12-6-4-3-5-7-12)17-16(18-15(14)20)21-9-8-19/h8,11-12H,3-7,9-10H2,1-2H3,(H,17,18,20)
InChIKeyROIUPPVNTBYMTN-UHFFFAOYSA-N
XLogP3.31
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclohexylmethyl)-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde?
The IUPAC name of 2-[[4-(cyclohexylmethyl)-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde (CID 139475896) is 2-[[4-(cyclohexylmethyl)-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde.
What is the SMILES notation for 2-[[4-(cyclohexylmethyl)-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde?
The canonical SMILES for 2-[[4-(cyclohexylmethyl)-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde is CC(C)c1c(CC2CCCCC2)nc(SCC=O)[nH]c1=O.
What is the InChIKey of 2-[[4-(cyclohexylmethyl)-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde?
The InChIKey is ROIUPPVNTBYMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-11(2)14-13(10-12-6-4-3-5-7-12)17-16(18-15(14)20)21-9-8-19/h8,11-12H,3-7,9-10H2,1-2H3,(H,17,18,20).
What are the key properties of 2-[[4-(cyclohexylmethyl)-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde?
2-[[4-(cyclohexylmethyl)-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde has a molecular weight of 308.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclohexylmethyl)-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl]sulfanyl]acetaldehyde is sourced from PubChem (CID 139475896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).