tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-1-ethanimidoyl-6-iminopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate

C24H32Cl2N6O2S — CID 146482518

IUPACtert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-1-ethanimidoyl-6-iminopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
SMILES[H]/N=C(\C)n1c(N2CCC(C)(CNC(=O)OC(C)(C)C)CC2)ncc(Sc2cccc(Cl)c2Cl)/c1=N\[H]
InChIInChI=1S/C24H32Cl2N6O2S/c1-15(27)32-20(28)18(35-17-8-6-7-16(25)19(17)26)13-29-21(32)31-11-9-24(5,10-12-31)14-30-22(33)34-23(2,3)4/h6-8,13,27-28H,9-12,14H2,1-5H3,(H,30,33)/b27-15+,28-20+
InChIKeyFIVKGUAKUJLXHI-OIDRWEIVSA-N
MW539.53 g/mol
LogP5.80
Rot. Bonds5

About tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-1-ethanimidoyl-6-iminopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-1-ethanimidoyl-6-iminopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 146482518) has the molecular formula C24H32Cl2N6O2S and a molecular weight of 539.53 g/mol. Its IUPAC name is tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-1-ethanimidoyl-6-iminopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-1-ethanimidoyl-6-iminopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
PubChem CID146482518
Molecular FormulaC24H32Cl2N6O2S
Molecular Weight539.53 g/mol
Exact Mass538.17
IUPAC Nametert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-1-ethanimidoyl-6-iminopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
SMILES[H]/N=C(\C)n1c(N2CCC(C)(CNC(=O)OC(C)(C)C)CC2)ncc(Sc2cccc(Cl)c2Cl)/c1=N\[H]
InChIInChI=1S/C24H32Cl2N6O2S/c1-15(27)32-20(28)18(35-17-8-6-7-16(25)19(17)26)13-29-21(32)31-11-9-24(5,10-12-31)14-30-22(33)34-23(2,3)4/h6-8,13,27-28H,9-12,14H2,1-5H3,(H,30,33)/b27-15+,28-20+
InChIKeyFIVKGUAKUJLXHI-OIDRWEIVSA-N
XLogP5.80
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.53
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-1-ethanimidoyl-6-iminopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-1-ethanimidoyl-6-iminopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate (CID 146482518) is tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-1-ethanimidoyl-6-iminopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-1-ethanimidoyl-6-iminopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-1-ethanimidoyl-6-iminopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate is [H]/N=C(\C)n1c(N2CCC(C)(CNC(=O)OC(C)(C)C)CC2)ncc(Sc2cccc(Cl)c2Cl)/c1=N\[H].
What is the InChIKey of tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-1-ethanimidoyl-6-iminopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The InChIKey is FIVKGUAKUJLXHI-OIDRWEIVSA-N. The full InChI is InChI=1S/C24H32Cl2N6O2S/c1-15(27)32-20(28)18(35-17-8-6-7-16(25)19(17)26)13-29-21(32)31-11-9-24(5,10-12-31)14-30-22(33)34-23(2,3)4/h6-8,13,27-28H,9-12,14H2,1-5H3,(H,30,33)/b27-15+,28-20+.
What are the key properties of tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-1-ethanimidoyl-6-iminopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-1-ethanimidoyl-6-iminopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate has a molecular weight of 539.53 g/mol, XLogP of 5.80, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-1-ethanimidoyl-6-iminopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 146482518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).