1-(4-amino-6-benzylsulfanyl-2-phenylpyrimidin-5-yl)ethanone

C19H17N3OS — CID 42560846

IUPAC1-(4-amino-6-benzylsulfanyl-2-phenylpyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(N)nc(-c2ccccc2)nc1SCc1ccccc1
InChIInChI=1S/C19H17N3OS/c1-13(23)16-17(20)21-18(15-10-6-3-7-11-15)22-19(16)24-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H2,20,21,22)
InChIKeyBWGIECJEQVGDRP-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.22
Rot. Bonds5

About 1-(4-amino-6-benzylsulfanyl-2-phenylpyrimidin-5-yl)ethanone

1-(4-amino-6-benzylsulfanyl-2-phenylpyrimidin-5-yl)ethanone (PubChem CID 42560846) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-(4-amino-6-benzylsulfanyl-2-phenylpyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-amino-6-benzylsulfanyl-2-phenylpyrimidin-5-yl)ethanone
PubChem CID42560846
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name1-(4-amino-6-benzylsulfanyl-2-phenylpyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(N)nc(-c2ccccc2)nc1SCc1ccccc1
InChIInChI=1S/C19H17N3OS/c1-13(23)16-17(20)21-18(15-10-6-3-7-11-15)22-19(16)24-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H2,20,21,22)
InChIKeyBWGIECJEQVGDRP-UHFFFAOYSA-N
XLogP4.22
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-6-benzylsulfanyl-2-phenylpyrimidin-5-yl)ethanone?
The IUPAC name of 1-(4-amino-6-benzylsulfanyl-2-phenylpyrimidin-5-yl)ethanone (CID 42560846) is 1-(4-amino-6-benzylsulfanyl-2-phenylpyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(4-amino-6-benzylsulfanyl-2-phenylpyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(4-amino-6-benzylsulfanyl-2-phenylpyrimidin-5-yl)ethanone is CC(=O)c1c(N)nc(-c2ccccc2)nc1SCc1ccccc1.
What is the InChIKey of 1-(4-amino-6-benzylsulfanyl-2-phenylpyrimidin-5-yl)ethanone?
The InChIKey is BWGIECJEQVGDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-13(23)16-17(20)21-18(15-10-6-3-7-11-15)22-19(16)24-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H2,20,21,22).
What are the key properties of 1-(4-amino-6-benzylsulfanyl-2-phenylpyrimidin-5-yl)ethanone?
1-(4-amino-6-benzylsulfanyl-2-phenylpyrimidin-5-yl)ethanone has a molecular weight of 335.43 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-6-benzylsulfanyl-2-phenylpyrimidin-5-yl)ethanone is sourced from PubChem (CID 42560846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).