ethyl 1-[2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate

C20H30ClN5O3S — CID 3674153

IUPACethyl 1-[2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSc2nc(Cl)cc(N3CCN(CC)CC3)n2)C1
InChIInChI=1S/C20H30ClN5O3S/c1-3-24-8-10-25(11-9-24)17-12-16(21)22-20(23-17)30-14-18(27)26-7-5-6-15(13-26)19(28)29-4-2/h12,15H,3-11,13-14H2,1-2H3
InChIKeyJPQUKXTUUZNCLC-UHFFFAOYSA-N
MW456.01 g/mol
LogP2.17
Rot. Bonds7

About ethyl 1-[2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate

ethyl 1-[2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate (PubChem CID 3674153) has the molecular formula C20H30ClN5O3S and a molecular weight of 456.01 g/mol. Its IUPAC name is ethyl 1-[2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
PubChem CID3674153
Molecular FormulaC20H30ClN5O3S
Molecular Weight456.01 g/mol
Exact Mass455.18
IUPAC Nameethyl 1-[2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSc2nc(Cl)cc(N3CCN(CC)CC3)n2)C1
InChIInChI=1S/C20H30ClN5O3S/c1-3-24-8-10-25(11-9-24)17-12-16(21)22-20(23-17)30-14-18(27)26-7-5-6-15(13-26)19(28)29-4-2/h12,15H,3-11,13-14H2,1-2H3
InChIKeyJPQUKXTUUZNCLC-UHFFFAOYSA-N
XLogP2.17
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.01
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate with MolForge

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Related Compounds

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 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 42754322
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 811931
ethyl 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate
CID 142704975
ethyl 1-[2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 4641142
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 5015803
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 1067636
ethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 5165913
ethyl 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate
CID 42753898
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 5224411
ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 42739330

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate (CID 3674153) is ethyl 1-[2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CSc2nc(Cl)cc(N3CCN(CC)CC3)n2)C1.
What is the InChIKey of ethyl 1-[2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate?
The InChIKey is JPQUKXTUUZNCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5O3S/c1-3-24-8-10-25(11-9-24)17-12-16(21)22-20(23-17)30-14-18(27)26-7-5-6-15(13-26)19(28)29-4-2/h12,15H,3-11,13-14H2,1-2H3.
What are the key properties of ethyl 1-[2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate?
ethyl 1-[2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate has a molecular weight of 456.01 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 3674153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).