tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate

C23H30Cl2N4O3S — CID 140904073

IUPACtert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
SMILESCOc1nc(N2CCC(C)(CNC(=O)OC(C)(C)C)CC2)ncc1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C23H30Cl2N4O3S/c1-22(2,3)32-21(30)27-14-23(4)9-11-29(12-10-23)20-26-13-17(19(28-20)31-5)33-16-8-6-7-15(24)18(16)25/h6-8,13H,9-12,14H2,1-5H3,(H,27,30)
InChIKeyKPJDAVQIWUAPAW-UHFFFAOYSA-N
MW513.49 g/mol
LogP6.07
Rot. Bonds6

About tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 140904073) has the molecular formula C23H30Cl2N4O3S and a molecular weight of 513.49 g/mol. Its IUPAC name is tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
PubChem CID140904073
Molecular FormulaC23H30Cl2N4O3S
Molecular Weight513.49 g/mol
Exact Mass512.14
IUPAC Nametert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
SMILESCOc1nc(N2CCC(C)(CNC(=O)OC(C)(C)C)CC2)ncc1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C23H30Cl2N4O3S/c1-22(2,3)32-21(30)27-14-23(4)9-11-29(12-10-23)20-26-13-17(19(28-20)31-5)33-16-8-6-7-15(24)18(16)25/h6-8,13H,9-12,14H2,1-5H3,(H,27,30)
InChIKeyKPJDAVQIWUAPAW-UHFFFAOYSA-N
XLogP6.07
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.49
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-1-ethanimidoyl-6-iminopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 146482518
methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate
CID 170088052
tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 138735062
ethyl 1-[2-chloro-3-[6-(hydroxymethyl)-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]piperidine-4-carboxylate
CID 177224329
6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine;3-bromo-6-chloropyrazin-2-amine;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine;2,3-dichlorobenzenethiol
CID 162225489
tert-butyl N-[1-[5-(2,3-dichlorophenyl)-4-methoxy-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 156805966
tert-butyl N-[[1-[5-(2,3-dichlorophenyl)-4-isocyano-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 153435014
tert-butyl N-[[1-[5-[2-chloro-3-[[2-(2-oxopiperazin-1-yl)acetyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 167464982
methyl 6-(2,3-dichlorophenyl)sulfanyl-5-[(4-methoxyphenyl)methoxy]-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate
CID 138735087
tert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 166465072
tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate
CID 134183133
tert-butyl N-[[1-(5-deuteriopyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate
CID 175835276

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate (CID 140904073) is tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate is COc1nc(N2CCC(C)(CNC(=O)OC(C)(C)C)CC2)ncc1Sc1cccc(Cl)c1Cl.
What is the InChIKey of tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The InChIKey is KPJDAVQIWUAPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N4O3S/c1-22(2,3)32-21(30)27-14-23(4)9-11-29(12-10-23)20-26-13-17(19(28-20)31-5)33-16-8-6-7-15(24)18(16)25/h6-8,13H,9-12,14H2,1-5H3,(H,27,30).
What are the key properties of tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate has a molecular weight of 513.49 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 140904073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).