2,4-dimethyl-5-[3-oxo-3-(4-thiophen-2-ylpiperazin-1-yl)propyl]-1H-pyrimidin-6-one

C17H22N4O2S — CID 136514367

IUPAC2,4-dimethyl-5-[3-oxo-3-(4-thiophen-2-ylpiperazin-1-yl)propyl]-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(=O)N2CCN(c3cccs3)CC2)c(=O)[nH]1
InChIInChI=1S/C17H22N4O2S/c1-12-14(17(23)19-13(2)18-12)5-6-15(22)20-7-9-21(10-8-20)16-4-3-11-24-16/h3-4,11H,5-10H2,1-2H3,(H,18,19,23)
InChIKeyPNDFUNGAKAMRGL-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.73
Rot. Bonds4

About 2,4-dimethyl-5-[3-oxo-3-(4-thiophen-2-ylpiperazin-1-yl)propyl]-1H-pyrimidin-6-one

2,4-dimethyl-5-[3-oxo-3-(4-thiophen-2-ylpiperazin-1-yl)propyl]-1H-pyrimidin-6-one (PubChem CID 136514367) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2,4-dimethyl-5-[3-oxo-3-(4-thiophen-2-ylpiperazin-1-yl)propyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-dimethyl-5-[3-oxo-3-(4-thiophen-2-ylpiperazin-1-yl)propyl]-1H-pyrimidin-6-one
PubChem CID136514367
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2,4-dimethyl-5-[3-oxo-3-(4-thiophen-2-ylpiperazin-1-yl)propyl]-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(=O)N2CCN(c3cccs3)CC2)c(=O)[nH]1
InChIInChI=1S/C17H22N4O2S/c1-12-14(17(23)19-13(2)18-12)5-6-15(22)20-7-9-21(10-8-20)16-4-3-11-24-16/h3-4,11H,5-10H2,1-2H3,(H,18,19,23)
InChIKeyPNDFUNGAKAMRGL-UHFFFAOYSA-N
XLogP1.73
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,4-dimethyl-5-[3-oxo-3-(4-thiophen-2-ylpiperazin-1-yl)propyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

2,4-dimethyl-5-[3-oxo-3-[(2R)-2-phenylmorpholin-4-yl]propyl]-1H-pyrimidin-6-one
CID 136882935
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]propanamide
CID 136865934
4-amino-1-(4-thiophen-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 119894828
1-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110643422
5-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136911228
5-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136968769
1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110710972
2,4-dimethyl-5-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]-1H-pyrimidin-6-one
CID 136804359
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 9476800
5-[3-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136515602
5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137284817
2,4-dimethyl-5-[3-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-6-one
CID 136811461

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[3-oxo-3-(4-thiophen-2-ylpiperazin-1-yl)propyl]-1H-pyrimidin-6-one?
The IUPAC name of 2,4-dimethyl-5-[3-oxo-3-(4-thiophen-2-ylpiperazin-1-yl)propyl]-1H-pyrimidin-6-one (CID 136514367) is 2,4-dimethyl-5-[3-oxo-3-(4-thiophen-2-ylpiperazin-1-yl)propyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-dimethyl-5-[3-oxo-3-(4-thiophen-2-ylpiperazin-1-yl)propyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-dimethyl-5-[3-oxo-3-(4-thiophen-2-ylpiperazin-1-yl)propyl]-1H-pyrimidin-6-one is Cc1nc(C)c(CCC(=O)N2CCN(c3cccs3)CC2)c(=O)[nH]1.
What is the InChIKey of 2,4-dimethyl-5-[3-oxo-3-(4-thiophen-2-ylpiperazin-1-yl)propyl]-1H-pyrimidin-6-one?
The InChIKey is PNDFUNGAKAMRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12-14(17(23)19-13(2)18-12)5-6-15(22)20-7-9-21(10-8-20)16-4-3-11-24-16/h3-4,11H,5-10H2,1-2H3,(H,18,19,23).
What are the key properties of 2,4-dimethyl-5-[3-oxo-3-(4-thiophen-2-ylpiperazin-1-yl)propyl]-1H-pyrimidin-6-one?
2,4-dimethyl-5-[3-oxo-3-(4-thiophen-2-ylpiperazin-1-yl)propyl]-1H-pyrimidin-6-one has a molecular weight of 346.46 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[3-oxo-3-(4-thiophen-2-ylpiperazin-1-yl)propyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136514367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).