1-[6-(4-methylpiperazin-1-yl)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone

C17H20N4OS — CID 4002880

IUPAC1-[6-(4-methylpiperazin-1-yl)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCN(C)CC2)[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C17H20N4OS/c1-12(22)14-16(21-10-8-20(2)9-11-21)18-15(19-17(14)23)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H,18,19,23)
InChIKeyRDYCBSJCRLVAHI-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.76
Rot. Bonds3

About 1-[6-(4-methylpiperazin-1-yl)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone

1-[6-(4-methylpiperazin-1-yl)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone (PubChem CID 4002880) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-[6-(4-methylpiperazin-1-yl)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4-methylpiperazin-1-yl)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone
PubChem CID4002880
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name1-[6-(4-methylpiperazin-1-yl)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCN(C)CC2)[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C17H20N4OS/c1-12(22)14-16(21-10-8-20(2)9-11-21)18-15(19-17(14)23)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H,18,19,23)
InChIKeyRDYCBSJCRLVAHI-UHFFFAOYSA-N
XLogP2.76
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methylpiperazin-1-yl)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[6-(4-methylpiperazin-1-yl)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone (CID 4002880) is 1-[6-(4-methylpiperazin-1-yl)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[6-(4-methylpiperazin-1-yl)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[6-(4-methylpiperazin-1-yl)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone is CC(=O)c1c(N2CCN(C)CC2)[nH]c(-c2ccccc2)nc1=S.
What is the InChIKey of 1-[6-(4-methylpiperazin-1-yl)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone?
The InChIKey is RDYCBSJCRLVAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-12(22)14-16(21-10-8-20(2)9-11-21)18-15(19-17(14)23)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H,18,19,23).
What are the key properties of 1-[6-(4-methylpiperazin-1-yl)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone?
1-[6-(4-methylpiperazin-1-yl)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone has a molecular weight of 328.44 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-methylpiperazin-1-yl)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 4002880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).