2-(4-benzhydryloxybutylsulfanyl)-4-methyl-1H-pyrimidin-6-one

C22H24N2O2S — CID 135467270

IUPAC2-(4-benzhydryloxybutylsulfanyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCCCCOC(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C22H24N2O2S/c1-17-16-20(25)24-22(23-17)27-15-9-8-14-26-21(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,16,21H,8-9,14-15H2,1H3,(H,23,24,25)
InChIKeyLYDMTRPFIDXEFC-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.76
Rot. Bonds9

About 2-(4-benzhydryloxybutylsulfanyl)-4-methyl-1H-pyrimidin-6-one

2-(4-benzhydryloxybutylsulfanyl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 135467270) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-(4-benzhydryloxybutylsulfanyl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-benzhydryloxybutylsulfanyl)-4-methyl-1H-pyrimidin-6-one
PubChem CID135467270
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name2-(4-benzhydryloxybutylsulfanyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCCCCOC(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C22H24N2O2S/c1-17-16-20(25)24-22(23-17)27-15-9-8-14-26-21(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,16,21H,8-9,14-15H2,1H3,(H,23,24,25)
InChIKeyLYDMTRPFIDXEFC-UHFFFAOYSA-N
XLogP4.76
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydryloxybutylsulfanyl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-benzhydryloxybutylsulfanyl)-4-methyl-1H-pyrimidin-6-one (CID 135467270) is 2-(4-benzhydryloxybutylsulfanyl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-benzhydryloxybutylsulfanyl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-benzhydryloxybutylsulfanyl)-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCCCCOC(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 2-(4-benzhydryloxybutylsulfanyl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is LYDMTRPFIDXEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-17-16-20(25)24-22(23-17)27-15-9-8-14-26-21(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,16,21H,8-9,14-15H2,1H3,(H,23,24,25).
What are the key properties of 2-(4-benzhydryloxybutylsulfanyl)-4-methyl-1H-pyrimidin-6-one?
2-(4-benzhydryloxybutylsulfanyl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 380.51 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydryloxybutylsulfanyl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135467270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).