ethyl 4-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperazine-1-carboxylate

C17H26N4O4S — CID 42739384

IUPACethyl 4-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCSc2nc(C)cc(=O)n2C)CC1
InChIInChI=1S/C17H26N4O4S/c1-4-25-17(24)21-9-7-20(8-10-21)14(22)6-5-11-26-16-18-13(2)12-15(23)19(16)3/h12H,4-11H2,1-3H3
InChIKeyFJFLQSVVZCNGIM-UHFFFAOYSA-N
MW382.49 g/mol
LogP1.26
Rot. Bonds6

About ethyl 4-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperazine-1-carboxylate

ethyl 4-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperazine-1-carboxylate (PubChem CID 42739384) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is ethyl 4-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperazine-1-carboxylate
PubChem CID42739384
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Nameethyl 4-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCSc2nc(C)cc(=O)n2C)CC1
InChIInChI=1S/C17H26N4O4S/c1-4-25-17(24)21-9-7-20(8-10-21)14(22)6-5-11-26-16-18-13(2)12-15(23)19(16)3/h12H,4-11H2,1-3H3
InChIKeyFJFLQSVVZCNGIM-UHFFFAOYSA-N
XLogP1.26
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42739350
ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 42739330
ethyl 4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazine-1-carboxylate
CID 42741916
1-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470622
ethyl 4-(3-pyrrol-1-ylpropanoyl)piperazine-1-carboxylate
CID 46343129
ethyl 4-[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperazine-1-carboxylate
CID 135561508
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
CID 42739627
ethyl 4-[5-(6,7-diethoxy-2,4-dioxo-1H-quinazolin-3-yl)pentanoyl]piperazine-1-carboxylate
CID 46369048
4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylbutan-1-one
CID 2488962
ethyl 4-[3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanoyl]piperazine-1-carboxylate
CID 3236650
ethyl 4-[3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propanoyl]piperazine-1-carboxylate
CID 91960393
methyl 2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoate
CID 42796681

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperazine-1-carboxylate (CID 42739384) is ethyl 4-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCCSc2nc(C)cc(=O)n2C)CC1.
What is the InChIKey of ethyl 4-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperazine-1-carboxylate?
The InChIKey is FJFLQSVVZCNGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-4-25-17(24)21-9-7-20(8-10-21)14(22)6-5-11-26-16-18-13(2)12-15(23)19(16)3/h12H,4-11H2,1-3H3.
What are the key properties of ethyl 4-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperazine-1-carboxylate?
ethyl 4-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperazine-1-carboxylate has a molecular weight of 382.49 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 42739384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).