1-[1-ethyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone

C18H22N4O3S — CID 1491613

IUPAC1-[1-ethyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCCn1c(C)c(C(C)=O)c(N2CCN(C(=O)c3ccco3)CC2)nc1=S
InChIInChI=1S/C18H22N4O3S/c1-4-22-12(2)15(13(3)23)16(19-18(22)26)20-7-9-21(10-8-20)17(24)14-6-5-11-25-14/h5-6,11H,4,7-10H2,1-3H3
InChIKeyJDXFWGFXMYJIAT-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.70
Rot. Bonds4

About 1-[1-ethyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone

1-[1-ethyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone (PubChem CID 1491613) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-[1-ethyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-ethyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone
PubChem CID1491613
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name1-[1-ethyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCCn1c(C)c(C(C)=O)c(N2CCN(C(=O)c3ccco3)CC2)nc1=S
InChIInChI=1S/C18H22N4O3S/c1-4-22-12(2)15(13(3)23)16(19-18(22)26)20-7-9-21(10-8-20)17(24)14-6-5-11-25-14/h5-6,11H,4,7-10H2,1-3H3
InChIKeyJDXFWGFXMYJIAT-UHFFFAOYSA-N
XLogP2.70
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[1-ethyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The IUPAC name of 1-[1-ethyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone (CID 1491613) is 1-[1-ethyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[1-ethyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[1-ethyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone is CCn1c(C)c(C(C)=O)c(N2CCN(C(=O)c3ccco3)CC2)nc1=S.
What is the InChIKey of 1-[1-ethyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The InChIKey is JDXFWGFXMYJIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-4-22-12(2)15(13(3)23)16(19-18(22)26)20-7-9-21(10-8-20)17(24)14-6-5-11-25-14/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of 1-[1-ethyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
1-[1-ethyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone has a molecular weight of 374.47 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone is sourced from PubChem (CID 1491613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).