4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one

C21H20N2O3S — CID 135924039

IUPAC4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(C(=O)CSc2nc(Cc3ccccc3)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C21H20N2O3S/c1-14-18(12-15-6-4-3-5-7-15)22-21(23-20(14)25)27-13-19(24)16-8-10-17(26-2)11-9-16/h3-11H,12-13H2,1-2H3,(H,22,23,25)
InChIKeyAWUOYSOBVMQNFR-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.65
Rot. Bonds7

About 4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one

4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one (PubChem CID 135924039) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
PubChem CID135924039
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(C(=O)CSc2nc(Cc3ccccc3)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C21H20N2O3S/c1-14-18(12-15-6-4-3-5-7-15)22-21(23-20(14)25)27-13-19(24)16-8-10-17(26-2)11-9-16/h3-11H,12-13H2,1-2H3,(H,22,23,25)
InChIKeyAWUOYSOBVMQNFR-UHFFFAOYSA-N
XLogP3.65
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one (CID 135924039) is 4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one is COc1ccc(C(=O)CSc2nc(Cc3ccccc3)c(C)c(=O)[nH]2)cc1.
What is the InChIKey of 4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The InChIKey is AWUOYSOBVMQNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-14-18(12-15-6-4-3-5-7-15)22-21(23-20(14)25)27-13-19(24)16-8-10-17(26-2)11-9-16/h3-11H,12-13H2,1-2H3,(H,22,23,25).
What are the key properties of 4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one has a molecular weight of 380.47 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135924039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).