ethyl 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate

C17H24ClN5O4S — CID 42753898

IUPACethyl 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nc(Cl)cc(N3CCOCC3)n2)CC1
InChIInChI=1S/C17H24ClN5O4S/c1-2-27-17(25)23-5-3-22(4-6-23)15(24)12-28-16-19-13(18)11-14(20-16)21-7-9-26-10-8-21/h11H,2-10,12H2,1H3
InChIKeyXZNPMBSSUYDVHM-UHFFFAOYSA-N
MW429.93 g/mol
LogP1.36
Rot. Bonds5

About ethyl 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate

ethyl 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 42753898) has the molecular formula C17H24ClN5O4S and a molecular weight of 429.93 g/mol. Its IUPAC name is ethyl 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate
PubChem CID42753898
Molecular FormulaC17H24ClN5O4S
Molecular Weight429.93 g/mol
Exact Mass429.12
IUPAC Nameethyl 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nc(Cl)cc(N3CCOCC3)n2)CC1
InChIInChI=1S/C17H24ClN5O4S/c1-2-27-17(25)23-5-3-22(4-6-23)15(24)12-28-16-19-13(18)11-14(20-16)21-7-9-26-10-8-21/h11H,2-10,12H2,1H3
InChIKeyXZNPMBSSUYDVHM-UHFFFAOYSA-N
XLogP1.36
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone
CID 42753909
2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 42753897
ethyl 2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate
CID 142704975
2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3876238
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 811931
ethyl 4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 1481937
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
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-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 3941090
ethyl 1-[2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 3515575
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 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate (CID 42753898) is ethyl 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nc(Cl)cc(N3CCOCC3)n2)CC1.
What is the InChIKey of ethyl 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate?
The InChIKey is XZNPMBSSUYDVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5O4S/c1-2-27-17(25)23-5-3-22(4-6-23)15(24)12-28-16-19-13(18)11-14(20-16)21-7-9-26-10-8-21/h11H,2-10,12H2,1H3.
What are the key properties of ethyl 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 429.93 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 42753898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).