4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]butan-1-one

C18H29N5O3S — CID 96557686

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]butan-1-one
SMILESCc1cc(C)nc(NCCCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)n1
InChIInChI=1S/C18H29N5O3S/c1-14-12-15(2)21-18(20-14)19-6-3-4-17(24)23-9-7-22(8-10-23)16-5-11-27(25,26)13-16/h12,16H,3-11,13H2,1-2H3,(H,19,20,21)/t16-/m0/s1
InChIKeyIPENKKCYRTVAOV-INIZCTEOSA-N
MW395.53 g/mol
LogP0.62
Rot. Bonds6

About 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]butan-1-one

4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]butan-1-one (PubChem CID 96557686) has the molecular formula C18H29N5O3S and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]butan-1-one
PubChem CID96557686
Molecular FormulaC18H29N5O3S
Molecular Weight395.53 g/mol
Exact Mass395.20
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]butan-1-one
SMILESCc1cc(C)nc(NCCCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)n1
InChIInChI=1S/C18H29N5O3S/c1-14-12-15(2)21-18(20-14)19-6-3-4-17(24)23-9-7-22(8-10-23)16-5-11-27(25,26)13-16/h12,16H,3-11,13H2,1-2H3,(H,19,20,21)/t16-/m0/s1
InChIKeyIPENKKCYRTVAOV-INIZCTEOSA-N
XLogP0.62
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione
CID 134033971
[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 96558238
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 95579695
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 85026741
3-[4-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 31940152
2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 24657146
(2,5-dimethylpyrazol-3-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 56797413
(2,5-dimethylpyrazol-3-yl)-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 95578555
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 85026674
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 78809037
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-5-[(3S)-dithiolan-3-yl]pentan-1-one
CID 96558211
(1-cyclopentyl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 56761551

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]butan-1-one (CID 96557686) is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]butan-1-one is Cc1cc(C)nc(NCCCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)n1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]butan-1-one?
The InChIKey is IPENKKCYRTVAOV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N5O3S/c1-14-12-15(2)21-18(20-14)19-6-3-4-17(24)23-9-7-22(8-10-23)16-5-11-27(25,26)13-16/h12,16H,3-11,13H2,1-2H3,(H,19,20,21)/t16-/m0/s1.
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]butan-1-one?
4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]butan-1-one has a molecular weight of 395.53 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 96557686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).