tert-butyl N-[(6S)-6-(5-bromo-2-fluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-yl]carbamate

C17H23BrFN3O2 — CID 130348304

IUPACtert-butyl N-[(6S)-6-(5-bromo-2-fluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-yl]carbamate
SMILESCN1CC[C@@](C)(c2cc(Br)ccc2F)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23BrFN3O2/c1-16(2,3)24-15(23)20-14-21-17(4,8-9-22(14)5)12-10-11(18)6-7-13(12)19/h6-7,10H,8-9H2,1-5H3,(H,20,21,23)/t17-/m0/s1
InChIKeyNIRYGPSLLKHMPM-KRWDZBQOSA-N
MW400.29 g/mol
LogP4.02
Rot. Bonds1

About tert-butyl N-[(6S)-6-(5-bromo-2-fluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-yl]carbamate

tert-butyl N-[(6S)-6-(5-bromo-2-fluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-yl]carbamate (PubChem CID 130348304) has the molecular formula C17H23BrFN3O2 and a molecular weight of 400.29 g/mol. Its IUPAC name is tert-butyl N-[(6S)-6-(5-bromo-2-fluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6S)-6-(5-bromo-2-fluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-yl]carbamate
PubChem CID130348304
Molecular FormulaC17H23BrFN3O2
Molecular Weight400.29 g/mol
Exact Mass399.10
IUPAC Nametert-butyl N-[(6S)-6-(5-bromo-2-fluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-yl]carbamate
SMILESCN1CC[C@@](C)(c2cc(Br)ccc2F)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H23BrFN3O2/c1-16(2,3)24-15(23)20-14-21-17(4,8-9-22(14)5)12-10-11(18)6-7-13(12)19/h6-7,10H,8-9H2,1-5H3,(H,20,21,23)/t17-/m0/s1
InChIKeyNIRYGPSLLKHMPM-KRWDZBQOSA-N
XLogP4.02
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(6S)-6-(5-bromo-2-fluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-yl]carbamate with MolForge

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Related Compounds

[(S)-4-(5-bromo-2-fluoro-phenyl)-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-2-yl]-carbamic acid tert-butyl ester
CID 57497154
tert-butyl N-[4-[2-(2-bromophenyl)ethyl]-4-(3-fluorophenyl)-1-methyl-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 59152378
[4-(5-bromo-2-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamic acid
CID 66577476
tert-butyl N-[4-(5-bromo-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate
CID 66727409
3-(5-Bromo-2-fluoro-phenyl)-5-tert-butoxycarbonylamino-3-difluoromethyl-3,6-dihydro-2H-pyrazine-1-carboxylic acid tert-butyl ester
CID 67297468
1,1-Dimethylethyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-1,4,5,6-tetrahydro-1,4-dimethyl-6-oxo-2-pyrimidinyl]carbamate
CID 67966793
tert-butyl N-[(5R)-5-(5-bromo-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 68111275
tert-butyl N-[8-(5-bromo-2-fluorophenyl)-8-methyl-5-oxa-7-azaspiro[3.5]non-6-en-6-yl]carbamate
CID 89809640
(5)-Tert-butyl 8-(5-bromo-2-fluorophenyl)-8-methyl-5-oxa-7-azaspiro[3.5]non-6-en-6-ylcarbamate
CID 89809948
tert-butyl N-[(8R)-8-(5-bromo-2-fluorophenyl)-8-methyl-5-oxa-7-azaspiro[3.5]non-6-en-6-yl]carbamate
CID 89810185
tert-butyl N-[7-(5-bromo-2-fluorophenyl)-7-methyl-4-oxa-6-azaspiro[2.5]oct-5-en-5-yl]carbamate
CID 89810421
tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-methyl-4-oxa-6-azaspiro[2.5]oct-5-en-5-yl]carbamate
CID 89810422

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S)-6-(5-bromo-2-fluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(6S)-6-(5-bromo-2-fluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-yl]carbamate (CID 130348304) is tert-butyl N-[(6S)-6-(5-bromo-2-fluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6S)-6-(5-bromo-2-fluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6S)-6-(5-bromo-2-fluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-yl]carbamate is CN1CC[C@@](C)(c2cc(Br)ccc2F)N=C1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(6S)-6-(5-bromo-2-fluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-yl]carbamate?
The InChIKey is NIRYGPSLLKHMPM-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23BrFN3O2/c1-16(2,3)24-15(23)20-14-21-17(4,8-9-22(14)5)12-10-11(18)6-7-13(12)19/h6-7,10H,8-9H2,1-5H3,(H,20,21,23)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(6S)-6-(5-bromo-2-fluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-yl]carbamate?
tert-butyl N-[(6S)-6-(5-bromo-2-fluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-yl]carbamate has a molecular weight of 400.29 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6S)-6-(5-bromo-2-fluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-yl]carbamate is sourced from PubChem (CID 130348304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).