tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate

C19H25BrFN3O3 — CID 57497154

IUPACtert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(Br)ccc2F)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H25BrFN3O3/c1-17(2,3)27-16(26)22-15-23-19(6,18(4,5)14(25)24(15)7)12-10-11(20)8-9-13(12)21/h8-10H,1-7H3,(H,22,23,26)/t19-/m1/s1
InChIKeyNJRGHMSGGMRESH-LJQANCHMSA-N
MW442.33 g/mol
LogP4.18
Rot. Bonds1

About tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate

tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate (PubChem CID 57497154) has the molecular formula C19H25BrFN3O3 and a molecular weight of 442.33 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate
PubChem CID57497154
Molecular FormulaC19H25BrFN3O3
Molecular Weight442.33 g/mol
Exact Mass441.11
IUPAC Nametert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(Br)ccc2F)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H25BrFN3O3/c1-17(2,3)27-16(26)22-15-23-19(6,18(4,5)14(25)24(15)7)12-10-11(20)8-9-13(12)21/h8-10H,1-7H3,(H,22,23,26)/t19-/m1/s1
InChIKeyNJRGHMSGGMRESH-LJQANCHMSA-N
XLogP4.18
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate (CID 57497154) is tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate is CN1C(=O)C(C)(C)[C@@](C)(c2cc(Br)ccc2F)N=C1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate?
The InChIKey is NJRGHMSGGMRESH-LJQANCHMSA-N. The full InChI is InChI=1S/C19H25BrFN3O3/c1-17(2,3)27-16(26)22-15-23-19(6,18(4,5)14(25)24(15)7)12-10-11(20)8-9-13(12)21/h8-10H,1-7H3,(H,22,23,26)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate?
tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate has a molecular weight of 442.33 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate is sourced from PubChem (CID 57497154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).