1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone

C19H24N4O2S — CID 1491039

IUPAC1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCN(CCO)CC2)nc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C19H24N4O2S/c1-14-17(15(2)25)18(22-10-8-21(9-11-22)12-13-24)20-19(26)23(14)16-6-4-3-5-7-16/h3-7,24H,8-13H2,1-2H3
InChIKeyDNTVFLQNCYKCQM-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.23
Rot. Bonds5

About 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone

1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone (PubChem CID 1491039) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
PubChem CID1491039
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCN(CCO)CC2)nc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C19H24N4O2S/c1-14-17(15(2)25)18(22-10-8-21(9-11-22)12-13-24)20-19(26)23(14)16-6-4-3-5-7-16/h3-7,24H,8-13H2,1-2H3
InChIKeyDNTVFLQNCYKCQM-UHFFFAOYSA-N
XLogP2.23
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-Acetyl-6-methyl-4-morpholin-4-yl-1-phenylpyrimidin-2-one
CID 839888
1-(6-Methyl-1-phenyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
CID 687391
Ethyl 4-(5-acetyl-6-methyl-1-phenyl-2-thioxo-1,2-dihydropyrimidin-4-yl)piperazine-1-carboxylate
CID 1019679
1-[1-(2,5-Dimethylphenyl)-6-methyl-4-(4-morpholinyl)-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 1263320
1-(6-Methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
CID 873512
1-[1-(2,5-Dimethylphenyl)-6-methyl-4-(4-methyl-1-piperazinyl)-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 1315815
1-[1-Ethyl-4-[4-(4-fluorophenyl)-1-piperazinyl]-6-methyl-2-sulfanylidene-5-pyrimidinyl]ethanone
CID 1316596
1-{1-Benzyl-4-[4-(4-fluorophenyl)-1-piperazinyl]-6-methyl-2-thioxo-1,2-dihydro-5-pyrimidinyl}ethanone
CID 1343548
1-[6-Methyl-1-phenyl-4-(4-phenylpiperazin-1-yl)-2-thioxo-1,2-dihydropyrimidin-5-yl]ethanone
CID 1357539
1-[6-Methyl-4-(4-morpholinyl)-1-(4-nitrophenyl)-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 1357831
1-(5-Acetyl-6-methyl-1-phenyl-2-thioxo-1,2-dihydro-4-pyrimidinyl)-4-piperidinecarboxamide
CID 1520411
1-[4-(4-Benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-thioxo-1,2-dihydropyrimidin-5-yl]ethanone
CID 5184323

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone (CID 1491039) is 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone is CC(=O)c1c(N2CCN(CCO)CC2)nc(=S)n(-c2ccccc2)c1C.
What is the InChIKey of 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The InChIKey is DNTVFLQNCYKCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-14-17(15(2)25)18(22-10-8-21(9-11-22)12-13-24)20-19(26)23(14)16-6-4-3-5-7-16/h3-7,24H,8-13H2,1-2H3.
What are the key properties of 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone has a molecular weight of 372.49 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone is sourced from PubChem (CID 1491039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).