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

C18H22N4OS — CID 760990

IUPAC1-[4-(4-methylpiperazin-1-yl)-6-methylsulfanyl-2-phenylpyrimidin-5-yl]ethanone
SMILESCSc1nc(-c2ccccc2)nc(N2CCN(C)CC2)c1C(C)=O
InChIInChI=1S/C18H22N4OS/c1-13(23)15-17(22-11-9-21(2)10-12-22)19-16(20-18(15)24-3)14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3
InChIKeyNKERTIBVESTPFT-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.82
Rot. Bonds4

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

1-[4-(4-methylpiperazin-1-yl)-6-methylsulfanyl-2-phenylpyrimidin-5-yl]ethanone (PubChem CID 760990) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)-6-methylsulfanyl-2-phenylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)-6-methylsulfanyl-2-phenylpyrimidin-5-yl]ethanone
PubChem CID760990
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name1-[4-(4-methylpiperazin-1-yl)-6-methylsulfanyl-2-phenylpyrimidin-5-yl]ethanone
SMILESCSc1nc(-c2ccccc2)nc(N2CCN(C)CC2)c1C(C)=O
InChIInChI=1S/C18H22N4OS/c1-13(23)15-17(22-11-9-21(2)10-12-22)19-16(20-18(15)24-3)14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3
InChIKeyNKERTIBVESTPFT-UHFFFAOYSA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
N-benzyl-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 4372899
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
1-[4,6-Bis(methylthio)-2-phenyl-5-pyrimidinyl]ethanone
CID 672426
N-benzyl-2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 7110300
1,3-dimethyl-5-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)-7-phenylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 7110415
N-[5-acetyl-6-(methylthio)-2-phenylpyrimidin-4-yl]propanamide
CID 873943

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)-6-methylsulfanyl-2-phenylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)-6-methylsulfanyl-2-phenylpyrimidin-5-yl]ethanone (CID 760990) is 1-[4-(4-methylpiperazin-1-yl)-6-methylsulfanyl-2-phenylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)-6-methylsulfanyl-2-phenylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)-6-methylsulfanyl-2-phenylpyrimidin-5-yl]ethanone is CSc1nc(-c2ccccc2)nc(N2CCN(C)CC2)c1C(C)=O.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)-6-methylsulfanyl-2-phenylpyrimidin-5-yl]ethanone?
The InChIKey is NKERTIBVESTPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-13(23)15-17(22-11-9-21(2)10-12-22)19-16(20-18(15)24-3)14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3.
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)-6-methylsulfanyl-2-phenylpyrimidin-5-yl]ethanone?
1-[4-(4-methylpiperazin-1-yl)-6-methylsulfanyl-2-phenylpyrimidin-5-yl]ethanone has a molecular weight of 342.47 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)-6-methylsulfanyl-2-phenylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 760990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).