4-(cyclohexylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one

C22H28N2O2S — CID 135955953

IUPAC4-(cyclohexylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(CC2CCCCC2)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C22H28N2O2S/c1-15(2)20-18(13-16-9-5-3-6-10-16)23-22(24-21(20)26)27-14-19(25)17-11-7-4-8-12-17/h4,7-8,11-12,15-16H,3,5-6,9-10,13-14H2,1-2H3,(H,23,24,26)
InChIKeyRSYXOIMGVZOGHZ-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.99
Rot. Bonds7

About 4-(cyclohexylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one

4-(cyclohexylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135955953) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135955953
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name4-(cyclohexylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(CC2CCCCC2)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C22H28N2O2S/c1-15(2)20-18(13-16-9-5-3-6-10-16)23-22(24-21(20)26)27-14-19(25)17-11-7-4-8-12-17/h4,7-8,11-12,15-16H,3,5-6,9-10,13-14H2,1-2H3,(H,23,24,26)
InChIKeyRSYXOIMGVZOGHZ-UHFFFAOYSA-N
XLogP4.99
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(cyclohexylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (CID 135955953) is 4-(cyclohexylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cyclohexylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1c(CC2CCCCC2)nc(SCC(=O)c2ccccc2)[nH]c1=O.
What is the InChIKey of 4-(cyclohexylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is RSYXOIMGVZOGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-15(2)20-18(13-16-9-5-3-6-10-16)23-22(24-21(20)26)27-14-19(25)17-11-7-4-8-12-17/h4,7-8,11-12,15-16H,3,5-6,9-10,13-14H2,1-2H3,(H,23,24,26).
What are the key properties of 4-(cyclohexylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
4-(cyclohexylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 384.55 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135955953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).