2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one

C19H18N2O3S — CID 135561480

IUPAC2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
SMILESCOc1cc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc(OC)c1
InChIInChI=1S/C19H18N2O3S/c1-23-15-8-13(9-16(10-15)24-2)12-25-19-20-17(11-18(22)21-19)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,20,21,22)
InChIKeyLFGGNSPUXIWONI-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.75
Rot. Bonds6

About 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one

2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one (PubChem CID 135561480) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
PubChem CID135561480
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
SMILESCOc1cc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc(OC)c1
InChIInChI=1S/C19H18N2O3S/c1-23-15-8-13(9-16(10-15)24-2)12-25-19-20-17(11-18(22)21-19)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,20,21,22)
InChIKeyLFGGNSPUXIWONI-UHFFFAOYSA-N
XLogP3.75
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one (CID 135561480) is 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one is COc1cc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is LFGGNSPUXIWONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-23-15-8-13(9-16(10-15)24-2)12-25-19-20-17(11-18(22)21-19)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,20,21,22).
What are the key properties of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 354.43 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135561480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).