4-amino-2-[(4-benzoylphenyl)methylsulfanyl]-1H-pyrimidin-6-one

C18H15N3O2S — CID 135466654

IUPAC4-amino-2-[(4-benzoylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCc2ccc(C(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C18H15N3O2S/c19-15-10-16(22)21-18(20-15)24-11-12-6-8-14(9-7-12)17(23)13-4-2-1-3-5-13/h1-10H,11H2,(H3,19,20,21,22)
InChIKeyYXTKMDGATHWBMY-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.88
Rot. Bonds5

About 4-amino-2-[(4-benzoylphenyl)methylsulfanyl]-1H-pyrimidin-6-one

4-amino-2-[(4-benzoylphenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135466654) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-amino-2-[(4-benzoylphenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[(4-benzoylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135466654
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name4-amino-2-[(4-benzoylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCc2ccc(C(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C18H15N3O2S/c19-15-10-16(22)21-18(20-15)24-11-12-6-8-14(9-7-12)17(23)13-4-2-1-3-5-13/h1-10H,11H2,(H3,19,20,21,22)
InChIKeyYXTKMDGATHWBMY-UHFFFAOYSA-N
XLogP2.88
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-benzoylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[(4-benzoylphenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135466654) is 4-amino-2-[(4-benzoylphenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[(4-benzoylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[(4-benzoylphenyl)methylsulfanyl]-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCc2ccc(C(=O)c3ccccc3)cc2)n1.
What is the InChIKey of 4-amino-2-[(4-benzoylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is YXTKMDGATHWBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c19-15-10-16(22)21-18(20-15)24-11-12-6-8-14(9-7-12)17(23)13-4-2-1-3-5-13/h1-10H,11H2,(H3,19,20,21,22).
What are the key properties of 4-amino-2-[(4-benzoylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[(4-benzoylphenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 337.40 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-benzoylphenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135466654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).