butyl 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]acetate

C14H21N3O4S — CID 153305749

IUPACbutyl 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]acetate
SMILESCCCCOC(=O)Cc1cnc(N2CCS(=O)(=O)CC2)nc1
InChIInChI=1S/C14H21N3O4S/c1-2-3-6-21-13(18)9-12-10-15-14(16-11-12)17-4-7-22(19,20)8-5-17/h10-11H,2-9H2,1H3
InChIKeyCEOFIJNWGNGROT-UHFFFAOYSA-N
MW327.41 g/mol
LogP0.60
Rot. Bonds6

About butyl 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]acetate

butyl 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]acetate (PubChem CID 153305749) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is butyl 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]acetate
PubChem CID153305749
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Namebutyl 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]acetate
SMILESCCCCOC(=O)Cc1cnc(N2CCS(=O)(=O)CC2)nc1
InChIInChI=1S/C14H21N3O4S/c1-2-3-6-21-13(18)9-12-10-15-14(16-11-12)17-4-7-22(19,20)8-5-17/h10-11H,2-9H2,1H3
InChIKeyCEOFIJNWGNGROT-UHFFFAOYSA-N
XLogP0.60
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.60
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

butyl 7-[5-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 175834130
butyl 2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)acetate
CID 145054628
2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-en-1-amine
CID 175172248
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
pentyl 2,4-dimorpholin-4-ylpyrimidine-5-carboxylate
CID 154138667
4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 77080425
butyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 14547333
tert-butyl 2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]acetate
CID 135263313
5-propyl-2-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]pyrimidine
CID 2811492
butyl 2-[2-(2-butoxy-2-oxoethyl)cyclohexen-1-yl]acetate
CID 19980675
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
butyl 2-[4-(difluoromethoxy)phenyl]acetate
CID 113221190

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]acetate?
The IUPAC name of butyl 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]acetate (CID 153305749) is butyl 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]acetate.
What is the SMILES notation for butyl 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]acetate?
The canonical SMILES for butyl 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]acetate is CCCCOC(=O)Cc1cnc(N2CCS(=O)(=O)CC2)nc1.
What is the InChIKey of butyl 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]acetate?
The InChIKey is CEOFIJNWGNGROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-2-3-6-21-13(18)9-12-10-15-14(16-11-12)17-4-7-22(19,20)8-5-17/h10-11H,2-9H2,1H3.
What are the key properties of butyl 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]acetate?
butyl 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]acetate has a molecular weight of 327.41 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]acetate is sourced from PubChem (CID 153305749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).