ethyl 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate

C12H16ClN3O2S — CID 142704975

IUPACethyl 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc(Cl)cc(N2CCCC2)n1
InChIInChI=1S/C12H16ClN3O2S/c1-2-18-11(17)8-19-12-14-9(13)7-10(15-12)16-5-3-4-6-16/h7H,2-6,8H2,1H3
InChIKeyVASBWCGQXXWFMB-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.39
Rot. Bonds5

About ethyl 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate

ethyl 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate (PubChem CID 142704975) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is ethyl 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate
PubChem CID142704975
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Nameethyl 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc(Cl)cc(N2CCCC2)n1
InChIInChI=1S/C12H16ClN3O2S/c1-2-18-11(17)8-19-12-14-9(13)7-10(15-12)16-5-3-4-6-16/h7H,2-6,8H2,1H3
InChIKeyVASBWCGQXXWFMB-UHFFFAOYSA-N
XLogP2.39
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetate
CID 142704988
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 811931
ethyl 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate
CID 42753898
methyl 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate
CID 4548131
ethyl 1-[2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 3674153
ethyl 4-[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate
CID 5135578
ethyl 1-[2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 3515575
ethyl 1-[2-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 3941090
ethyl 2-[[1-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 20895443
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 42753835
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 5224411
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 5015803

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate (CID 142704975) is ethyl 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate is CCOC(=O)CSc1nc(Cl)cc(N2CCCC2)n1.
What is the InChIKey of ethyl 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is VASBWCGQXXWFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c1-2-18-11(17)8-19-12-14-9(13)7-10(15-12)16-5-3-4-6-16/h7H,2-6,8H2,1H3.
What are the key properties of ethyl 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate?
ethyl 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 301.80 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 142704975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).