tert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate

C15H23ClN4O2S — CID 86329117

IUPACtert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
SMILESCSc1nc(Cl)cc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)n1
InChIInChI=1S/C15H23ClN4O2S/c1-10-9-19(12-8-11(16)17-13(18-12)23-5)6-7-20(10)14(21)22-15(2,3)4/h8,10H,6-7,9H2,1-5H3/t10-/m1/s1
InChIKeyGPPSAEAURKFPCB-SNVBAGLBSA-N
MW358.90 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 86329117) has the molecular formula C15H23ClN4O2S and a molecular weight of 358.90 g/mol. Its IUPAC name is tert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
PubChem CID86329117
Molecular FormulaC15H23ClN4O2S
Molecular Weight358.90 g/mol
Exact Mass358.12
IUPAC Nametert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
SMILESCSc1nc(Cl)cc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)n1
InChIInChI=1S/C15H23ClN4O2S/c1-10-9-19(12-8-11(16)17-13(18-12)23-5)6-7-20(10)14(21)22-15(2,3)4/h8,10H,6-7,9H2,1-5H3/t10-/m1/s1
InChIKeyGPPSAEAURKFPCB-SNVBAGLBSA-N
XLogP3.30
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.90
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
2-[4-chloro-6-[(3S)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
CID 1067513
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl 4-(6-methoxypyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 66569758
tert-butyl (2S)-4-(6-methoxypyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 86331449
tert-butyl (2R)-4-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-2-methylpiperazine-1-carboxylate
CID 178181988
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 67371513
tert-butyl (2R)-4-(6-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 86329596
tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485094
tert-butyl (2R)-4-(2-amino-6-cyclopentylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 68545431

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate (CID 86329117) is tert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate is CSc1nc(Cl)cc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)n1.
What is the InChIKey of tert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is GPPSAEAURKFPCB-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H23ClN4O2S/c1-10-9-19(12-8-11(16)17-13(18-12)23-5)6-7-20(10)14(21)22-15(2,3)4/h8,10H,6-7,9H2,1-5H3/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate has a molecular weight of 358.90 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 86329117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).