tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate

C17H21BrFN3O3 — CID 67966793

IUPACtert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
SMILESCN1C(=O)C[C@@](C)(c2cc(Br)ccc2F)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H21BrFN3O3/c1-16(2,3)25-15(24)20-14-21-17(4,9-13(23)22(14)5)11-8-10(18)6-7-12(11)19/h6-8H,9H2,1-5H3,(H,20,21,24)/t17-/m0/s1
InChIKeyXOSOMTPMIYIQGV-KRWDZBQOSA-N
MW414.28 g/mol
LogP3.55
Rot. Bonds1

About tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate

tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate (PubChem CID 67966793) has the molecular formula C17H21BrFN3O3 and a molecular weight of 414.28 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
PubChem CID67966793
Molecular FormulaC17H21BrFN3O3
Molecular Weight414.28 g/mol
Exact Mass413.08
IUPAC Nametert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
SMILESCN1C(=O)C[C@@](C)(c2cc(Br)ccc2F)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H21BrFN3O3/c1-16(2,3)25-15(24)20-14-21-17(4,9-13(23)22(14)5)11-8-10(18)6-7-12(11)19/h6-8H,9H2,1-5H3,(H,20,21,24)/t17-/m0/s1
InChIKeyXOSOMTPMIYIQGV-KRWDZBQOSA-N
XLogP3.55
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.55
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-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate (CID 67966793) is tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate is CN1C(=O)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-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
The InChIKey is XOSOMTPMIYIQGV-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21BrFN3O3/c1-16(2,3)25-15(24)20-14-21-17(4,9-13(23)22(14)5)11-8-10(18)6-7-12(11)19/h6-8H,9H2,1-5H3,(H,20,21,24)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate has a molecular weight of 414.28 g/mol, XLogP of 3.55, 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-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate is sourced from PubChem (CID 67966793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).