tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-methylsulfonylamino]propyl]carbamate

C20H26ClFN4O4S — CID 87247311

IUPACtert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-methylsulfonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(Cc1cccc(-c2nc(Cl)ncc2F)c1)S(C)(=O)=O
InChIInChI=1S/C20H26ClFN4O4S/c1-20(2,3)30-19(27)23-9-6-10-26(31(4,28)29)13-14-7-5-8-15(11-14)17-16(22)12-24-18(21)25-17/h5,7-8,11-12H,6,9-10,13H2,1-4H3,(H,23,27)
InChIKeyJZNADRNAOJIGMA-UHFFFAOYSA-N
MW472.97 g/mol
LogP3.61
Rot. Bonds8

About tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-methylsulfonylamino]propyl]carbamate

tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-methylsulfonylamino]propyl]carbamate (PubChem CID 87247311) has the molecular formula C20H26ClFN4O4S and a molecular weight of 472.97 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-methylsulfonylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-methylsulfonylamino]propyl]carbamate
PubChem CID87247311
Molecular FormulaC20H26ClFN4O4S
Molecular Weight472.97 g/mol
Exact Mass472.13
IUPAC Nametert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-methylsulfonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(Cc1cccc(-c2nc(Cl)ncc2F)c1)S(C)(=O)=O
InChIInChI=1S/C20H26ClFN4O4S/c1-20(2,3)30-19(27)23-9-6-10-26(31(4,28)29)13-14-7-5-8-15(11-14)17-16(22)12-24-18(21)25-17/h5,7-8,11-12H,6,9-10,13H2,1-4H3,(H,23,27)
InChIKeyJZNADRNAOJIGMA-UHFFFAOYSA-N
XLogP3.61
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-methylsulfonylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-methylsulfonylamino]propyl]carbamate (CID 87247311) is tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-methylsulfonylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-methylsulfonylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-methylsulfonylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCN(Cc1cccc(-c2nc(Cl)ncc2F)c1)S(C)(=O)=O.
What is the InChIKey of tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-methylsulfonylamino]propyl]carbamate?
The InChIKey is JZNADRNAOJIGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN4O4S/c1-20(2,3)30-19(27)23-9-6-10-26(31(4,28)29)13-14-7-5-8-15(11-14)17-16(22)12-24-18(21)25-17/h5,7-8,11-12H,6,9-10,13H2,1-4H3,(H,23,27).
What are the key properties of tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-methylsulfonylamino]propyl]carbamate?
tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-methylsulfonylamino]propyl]carbamate has a molecular weight of 472.97 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]methyl-methylsulfonylamino]propyl]carbamate is sourced from PubChem (CID 87247311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).