1-[4,6-bis(methylsulfanyl)-2-phenylpyrimidin-5-yl]ethanone

C14H14N2OS2 — CID 672426

IUPAC1-[4,6-bis(methylsulfanyl)-2-phenylpyrimidin-5-yl]ethanone
SMILESCSc1nc(-c2ccccc2)nc(SC)c1C(C)=O
InChIInChI=1S/C14H14N2OS2/c1-9(17)11-13(18-2)15-12(16-14(11)19-3)10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKeyRVRWQSVEBWTKEU-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.79
Rot. Bonds4

About 1-[4,6-bis(methylsulfanyl)-2-phenylpyrimidin-5-yl]ethanone

1-[4,6-bis(methylsulfanyl)-2-phenylpyrimidin-5-yl]ethanone (PubChem CID 672426) has the molecular formula C14H14N2OS2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[4,6-bis(methylsulfanyl)-2-phenylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4,6-bis(methylsulfanyl)-2-phenylpyrimidin-5-yl]ethanone
PubChem CID672426
Molecular FormulaC14H14N2OS2
Molecular Weight290.41 g/mol
Exact Mass290.05
IUPAC Name1-[4,6-bis(methylsulfanyl)-2-phenylpyrimidin-5-yl]ethanone
SMILESCSc1nc(-c2ccccc2)nc(SC)c1C(C)=O
InChIInChI=1S/C14H14N2OS2/c1-9(17)11-13(18-2)15-12(16-14(11)19-3)10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKeyRVRWQSVEBWTKEU-UHFFFAOYSA-N
XLogP3.79
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-Acetyl-6-(methylsulfanyl)-2-phenylpyrimidin-4-YL]-2-methylpropanamide
CID 4067705
1-[4-Amino-6-(methylthio)-2-phenyl-5-pyrimidinyl]ethanone
CID 2834002
1-(4-Methylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethanone
CID 766644
1-(4-Methylsulfanyl-6-morpholin-4-yl-2-phenylpyrimidin-5-yl)ethanone
CID 780203
N-[5-acetyl-6-(methylsulfanyl)-2-phenylpyrimidin-4-yl]acetamide
CID 2870744
4-(methylsulfanyl)-2,7-diphenylpyrido[2,3-d]pyrimidin-5(8H)-one
CID 683953
1-[4-Amino-6-(benzylthio)-2-phenyl-5-pyrimidinyl]ethanone
CID 42560846
Cambridge id 5948728
CID 760990
N-[5-acetyl-6-(methylthio)-2-phenylpyrimidin-4-yl]propanamide
CID 873943
N-[5-acetyl-6-(methylsulfanyl)-2-phenylpyrimidin-4-yl]benzamide
CID 1380460
4-(methylthio)-2-phenylpyrido[2,3-d]pyrimidin-5(8H)-one
CID 5337893
1-[4-Methyl-6-prop-2-ynylsulfanyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone
CID 2745798

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(methylsulfanyl)-2-phenylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4,6-bis(methylsulfanyl)-2-phenylpyrimidin-5-yl]ethanone (CID 672426) is 1-[4,6-bis(methylsulfanyl)-2-phenylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4,6-bis(methylsulfanyl)-2-phenylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4,6-bis(methylsulfanyl)-2-phenylpyrimidin-5-yl]ethanone is CSc1nc(-c2ccccc2)nc(SC)c1C(C)=O.
What is the InChIKey of 1-[4,6-bis(methylsulfanyl)-2-phenylpyrimidin-5-yl]ethanone?
The InChIKey is RVRWQSVEBWTKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS2/c1-9(17)11-13(18-2)15-12(16-14(11)19-3)10-7-5-4-6-8-10/h4-8H,1-3H3.
What are the key properties of 1-[4,6-bis(methylsulfanyl)-2-phenylpyrimidin-5-yl]ethanone?
1-[4,6-bis(methylsulfanyl)-2-phenylpyrimidin-5-yl]ethanone has a molecular weight of 290.41 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(methylsulfanyl)-2-phenylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 672426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).