tert-butyl N-[[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate

C15H23ClN4O2S — CID 71648579

IUPACtert-butyl N-[[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate
SMILESCSc1nc(Cl)cc(N2CCCC2CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H23ClN4O2S/c1-15(2,3)22-14(21)17-9-10-6-5-7-20(10)12-8-11(16)18-13(19-12)23-4/h8,10H,5-7,9H2,1-4H3,(H,17,21)
InChIKeySQYWRAZUMIMHKG-UHFFFAOYSA-N
MW358.90 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl N-[[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate (PubChem CID 71648579) has the molecular formula C15H23ClN4O2S and a molecular weight of 358.90 g/mol. Its IUPAC name is tert-butyl N-[[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate
PubChem CID71648579
Molecular FormulaC15H23ClN4O2S
Molecular Weight358.90 g/mol
Exact Mass358.12
IUPAC Nametert-butyl N-[[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate
SMILESCSc1nc(Cl)cc(N2CCCC2CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H23ClN4O2S/c1-15(2,3)22-14(21)17-9-10-6-5-7-20(10)12-8-11(16)18-13(19-12)23-4/h8,10H,5-7,9H2,1-4H3,(H,17,21)
InChIKeySQYWRAZUMIMHKG-UHFFFAOYSA-N
XLogP3.35
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.90
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 133397090
tert-butyl N-[[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 133421724
tert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate
CID 71632384
tert-butyl N-[[1-(2-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 71632207
[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)piperidin-2-yl]methanamine
CID 71643169
tert-butyl N-[[(2S)-1-(6-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174187
tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate
CID 97174203
tert-butyl N-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 133403597
tert-butyl (2S)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97168393
tert-butyl N-[[(2R)-1-(3-methylpyrazin-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 97176839
tert-butyl N-[[1-(2-methyl-4-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
CID 133464758
tert-butyl N-[[1-(5-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 71632208

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate (CID 71648579) is tert-butyl N-[[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate is CSc1nc(Cl)cc(N2CCCC2CNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is SQYWRAZUMIMHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O2S/c1-15(2,3)22-14(21)17-9-10-6-5-7-20(10)12-8-11(16)18-13(19-12)23-4/h8,10H,5-7,9H2,1-4H3,(H,17,21).
What are the key properties of tert-butyl N-[[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 358.90 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 71648579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).