tert-butyl N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;tert-butyl N-[(2,5-dibromo-4-pyridinyl)methyl]carbamate

C27H30Br3F3N6O4 — CID 158726288

IUPACtert-butyl N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;tert-butyl N-[(2,5-dibromo-4-pyridinyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Br.CC(C)(C)OC(=O)NCc1cc(Br)ncc1Br
InChIInChI=1S/C16H16BrF3N4O2.C11H14Br2N2O2/c1-15(2,3)26-14(25)24-5-9-4-12(21-8-11(9)17)10-6-22-13(23-7-10)16(18,19)20;1-11(2,3)17-10(16)15-5-7-4-9(13)14-6-8(7)12/h4,6-8H,5H2,1-3H3,(H,24,25);4,6H,5H2,1-3H3,(H,15,16)
InChIKeyIKNRVWPNXWLCOZ-UHFFFAOYSA-N
MW799.28 g/mol
LogP7.98
Rot. Bonds5

About tert-butyl N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;tert-butyl N-[(2,5-dibromo-4-pyridinyl)methyl]carbamate

tert-butyl N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;tert-butyl N-[(2,5-dibromo-4-pyridinyl)methyl]carbamate (PubChem CID 158726288) has the molecular formula C27H30Br3F3N6O4 and a molecular weight of 799.28 g/mol. Its IUPAC name is tert-butyl N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;tert-butyl N-[(2,5-dibromo-4-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;tert-butyl N-[(2,5-dibromo-4-pyridinyl)methyl]carbamate
PubChem CID158726288
Molecular FormulaC27H30Br3F3N6O4
Molecular Weight799.28 g/mol
Exact Mass795.98
IUPAC Nametert-butyl N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;tert-butyl N-[(2,5-dibromo-4-pyridinyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Br.CC(C)(C)OC(=O)NCc1cc(Br)ncc1Br
InChIInChI=1S/C16H16BrF3N4O2.C11H14Br2N2O2/c1-15(2,3)26-14(25)24-5-9-4-12(21-8-11(9)17)10-6-22-13(23-7-10)16(18,19)20;1-11(2,3)17-10(16)15-5-7-4-9(13)14-6-8(7)12/h4,6-8H,5H2,1-3H3,(H,24,25);4,6H,5H2,1-3H3,(H,15,16)
InChIKeyIKNRVWPNXWLCOZ-UHFFFAOYSA-N
XLogP7.98
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.28
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;tert-butyl N-[(2,5-dibromo-4-pyridinyl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[[4-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]propan-2-yl]-N-propylcarbamate
CID 68083808
tert-butyl N-[2-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 71184994
ethyl (2R,4S)-4-[[5-bromo-4-[(6-bromopyridin-2-yl)methyl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87193042
[4-[3-[(3-Amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-6-methylpyrimidin-2-yl]carbamic acid
CID 87689849
tert-butyl N-[6-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-2-methylpyrimidin-4-yl]carbamate
CID 87689979
[6-[3-[(6-Bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamic acid
CID 87692026
tert-butyl N-[6-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamate
CID 87692630
tert-butyl N-[2,2-difluoro-3-(1,8-naphthyridin-2-yl)propyl]carbamate
CID 90325374
Tert-butyl 4-[2-chloro-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidine-1-carboxylate
CID 117685453
Tert-butyl 4-[(4-bromophenyl)methyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 117927775
Tert-butyl 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-6-bromopyrrolo[3,2-c]pyridin-3-yl]piperidine-1-carboxylate
CID 117987310
Tert-butyl 3-[1-(2-amino-5-fluoropyrimidin-4-yl)-6-bromopyrrolo[3,2-c]pyridin-3-yl]piperidine-1-carboxylate
CID 117987312

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;tert-butyl N-[(2,5-dibromo-4-pyridinyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;tert-butyl N-[(2,5-dibromo-4-pyridinyl)methyl]carbamate (CID 158726288) is tert-butyl N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;tert-butyl N-[(2,5-dibromo-4-pyridinyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;tert-butyl N-[(2,5-dibromo-4-pyridinyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;tert-butyl N-[(2,5-dibromo-4-pyridinyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Br.CC(C)(C)OC(=O)NCc1cc(Br)ncc1Br.
What is the InChIKey of tert-butyl N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;tert-butyl N-[(2,5-dibromo-4-pyridinyl)methyl]carbamate?
The InChIKey is IKNRVWPNXWLCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N4O2.C11H14Br2N2O2/c1-15(2,3)26-14(25)24-5-9-4-12(21-8-11(9)17)10-6-22-13(23-7-10)16(18,19)20;1-11(2,3)17-10(16)15-5-7-4-9(13)14-6-8(7)12/h4,6-8H,5H2,1-3H3,(H,24,25);4,6H,5H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;tert-butyl N-[(2,5-dibromo-4-pyridinyl)methyl]carbamate?
tert-butyl N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;tert-butyl N-[(2,5-dibromo-4-pyridinyl)methyl]carbamate has a molecular weight of 799.28 g/mol, XLogP of 7.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate;tert-butyl N-[(2,5-dibromo-4-pyridinyl)methyl]carbamate is sourced from PubChem (CID 158726288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).