1-[1-benzyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone

C24H26N4OS — CID 1341378

IUPAC1-[1-benzyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCN(c3ccccc3)CC2)nc(=S)n(Cc2ccccc2)c1C
InChIInChI=1S/C24H26N4OS/c1-18-22(19(2)29)23(25-24(30)28(18)17-20-9-5-3-6-10-20)27-15-13-26(14-16-27)21-11-7-4-8-12-21/h3-12H,13-17H2,1-2H3
InChIKeyQRMUSYVMVJKJGX-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.50
Rot. Bonds5

About 1-[1-benzyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone

1-[1-benzyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone (PubChem CID 1341378) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 1-[1-benzyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-benzyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone
PubChem CID1341378
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name1-[1-benzyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCN(c3ccccc3)CC2)nc(=S)n(Cc2ccccc2)c1C
InChIInChI=1S/C24H26N4OS/c1-18-22(19(2)29)23(25-24(30)28(18)17-20-9-5-3-6-10-20)27-15-13-26(14-16-27)21-11-7-4-8-12-21/h3-12H,13-17H2,1-2H3
InChIKeyQRMUSYVMVJKJGX-UHFFFAOYSA-N
XLogP4.50
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Acetyl-4-(benzylamino)-6-methyl-1-phenylpyrimidin-2-one
CID 747912
1-[6-Methyl-1-phenyl-4-(1-pyrrolidinyl)-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 687391
Ethyl 4-(5-acetyl-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-4-yl)piperazine-1-carboxylate
CID 1019679
1-[1-Benzyl-4-(4-benzyl-1-piperazinyl)-6-methyl-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 1226365
1-[1-(2,5-Dimethylphenyl)-6-methyl-4-(4-morpholinyl)-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 1263320
1-[1-Benzyl-6-methyl-4-(4-methyl-1-piperazinyl)-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 1349070
1-{6-Methyl-1-phenyl-4-[(2-phenylethyl)amino]-2-thioxo-1,2-dihydropyrimidin-5-yl}ethanone
CID 1358228
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-methylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]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

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The IUPAC name of 1-[1-benzyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone (CID 1341378) is 1-[1-benzyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[1-benzyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[1-benzyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone is CC(=O)c1c(N2CCN(c3ccccc3)CC2)nc(=S)n(Cc2ccccc2)c1C.
What is the InChIKey of 1-[1-benzyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The InChIKey is QRMUSYVMVJKJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-18-22(19(2)29)23(25-24(30)28(18)17-20-9-5-3-6-10-20)27-15-13-26(14-16-27)21-11-7-4-8-12-21/h3-12H,13-17H2,1-2H3.
What are the key properties of 1-[1-benzyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
1-[1-benzyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone has a molecular weight of 418.57 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-6-methyl-4-(4-phenylpiperazin-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone is sourced from PubChem (CID 1341378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).