ethyl 4-methyl-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate

C19H30N4O4S — CID 168654694

IUPACethyl 4-methyl-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(SC)nc1N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C19H30N4O4S/c1-8-26-16(24)14-13(3)20-17(28-7)21-15(14)23-10-9-22(11-12(23)2)18(25)27-19(4,5)6/h12H,8-11H2,1-7H3/t12-/m0/s1
InChIKeyWYLTVRJHFYQZJZ-LBPRGKRZSA-N
MW410.54 g/mol
LogP3.13
Rot. Bonds4

About ethyl 4-methyl-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-methyl-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 168654694) has the molecular formula C19H30N4O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is ethyl 4-methyl-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID168654694
Molecular FormulaC19H30N4O4S
Molecular Weight410.54 g/mol
Exact Mass410.20
IUPAC Nameethyl 4-methyl-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(SC)nc1N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C19H30N4O4S/c1-8-26-16(24)14-13(3)20-17(28-7)21-15(14)23-10-9-22(11-12(23)2)18(25)27-19(4,5)6/h12H,8-11H2,1-7H3/t12-/m0/s1
InChIKeyWYLTVRJHFYQZJZ-LBPRGKRZSA-N
XLogP3.13
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-methyl-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 5-amino-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylate
CID 167526406
ethyl 4-methyl-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carboxylate
CID 168654698
tert-butyl (3S)-3-methyl-4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
CID 170213162
tert-butyl (3S)-4-(8-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)-3-methylpiperazine-1-carboxylate
CID 140783558
tert-butyl 4-(6-amino-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 91825799
tert-butyl 4-[7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146389490
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555234
ethyl 2-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylate
CID 90440199

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate (CID 168654694) is ethyl 4-methyl-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(SC)nc1N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.
What is the InChIKey of ethyl 4-methyl-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is WYLTVRJHFYQZJZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H30N4O4S/c1-8-26-16(24)14-13(3)20-17(28-7)21-15(14)23-10-9-22(11-12(23)2)18(25)27-19(4,5)6/h12H,8-11H2,1-7H3/t12-/m0/s1.
What are the key properties of ethyl 4-methyl-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-methyl-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 410.54 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 168654694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).