N-[3-[(2R,3R,6R)-5-amino-3,6-dimethyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromopyrimidine-2-carboxamide;hydrochloride

C18H17BrClF4N5O2 — CID 140560675

IUPACN-[3-[(2R,3R,6R)-5-amino-3,6-dimethyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromopyrimidine-2-carboxamide;hydrochloride
SMILESC[C@H]1O[C@@H](C(F)(F)F)[C@@](C)(c2cc(NC(=O)c3ncc(Br)cn3)ccc2F)N=C1N.Cl
InChIInChI=1S/C18H16BrF4N5O2.ClH/c1-8-13(24)28-17(2,16(30-8)18(21,22)23)11-5-10(3-4-12(11)20)27-15(29)14-25-6-9(19)7-26-14;/h3-8,16H,1-2H3,(H2,24,28)(H,27,29);1H/t8-,16-,17-;/m1./s1
InChIKeyXDGPBYUQGYNWGU-SCRUMGDOSA-N
MW526.72 g/mol
LogP3.97
Rot. Bonds3

About N-[3-[(2R,3R,6R)-5-amino-3,6-dimethyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromopyrimidine-2-carboxamide;hydrochloride

N-[3-[(2R,3R,6R)-5-amino-3,6-dimethyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromopyrimidine-2-carboxamide;hydrochloride (PubChem CID 140560675) has the molecular formula C18H17BrClF4N5O2 and a molecular weight of 526.72 g/mol. Its IUPAC name is N-[3-[(2R,3R,6R)-5-amino-3,6-dimethyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromopyrimidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(2R,3R,6R)-5-amino-3,6-dimethyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromopyrimidine-2-carboxamide;hydrochloride
PubChem CID140560675
Molecular FormulaC18H17BrClF4N5O2
Molecular Weight526.72 g/mol
Exact Mass525.02
IUPAC NameN-[3-[(2R,3R,6R)-5-amino-3,6-dimethyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromopyrimidine-2-carboxamide;hydrochloride
SMILESC[C@H]1O[C@@H](C(F)(F)F)[C@@](C)(c2cc(NC(=O)c3ncc(Br)cn3)ccc2F)N=C1N.Cl
InChIInChI=1S/C18H16BrF4N5O2.ClH/c1-8-13(24)28-17(2,16(30-8)18(21,22)23)11-5-10(3-4-12(11)20)27-15(29)14-25-6-9(19)7-26-14;/h3-8,16H,1-2H3,(H2,24,28)(H,27,29);1H/t8-,16-,17-;/m1./s1
InChIKeyXDGPBYUQGYNWGU-SCRUMGDOSA-N
XLogP3.97
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.72
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(2R,3R,6R)-5-amino-3,6-dimethyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromopyrimidine-2-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[3-[(2S,3R)-5-amino-3-methyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 122387737
N-[3-[(3S,4aS,5S,7aS)-2-amino-3-ethynyl-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-chloropyrimidine-2-carboxamide
CID 162607925
N-[3-[(1S,5R,6S,7S)-3-amino-7-methyl-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 126755089
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 71667733
N-[5-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-5-bromopyridine-2-carboxamide
CID 90372879
N-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide
CID 118440818
N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-5-bromo-3-methylpyridine-2-carboxamide
CID 50914977
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 71667594
N-[3-[(8aR)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride
CID 66861212
N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride
CID 66861209
N-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118440825
N-(3-amino-4-fluorophenyl)-4-bromobenzamide
CID 16777540

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,3R,6R)-5-amino-3,6-dimethyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromopyrimidine-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-[(2R,3R,6R)-5-amino-3,6-dimethyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromopyrimidine-2-carboxamide;hydrochloride (CID 140560675) is N-[3-[(2R,3R,6R)-5-amino-3,6-dimethyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromopyrimidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-[(2R,3R,6R)-5-amino-3,6-dimethyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromopyrimidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-[(2R,3R,6R)-5-amino-3,6-dimethyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromopyrimidine-2-carboxamide;hydrochloride is C[C@H]1O[C@@H](C(F)(F)F)[C@@](C)(c2cc(NC(=O)c3ncc(Br)cn3)ccc2F)N=C1N.Cl.
What is the InChIKey of N-[3-[(2R,3R,6R)-5-amino-3,6-dimethyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromopyrimidine-2-carboxamide;hydrochloride?
The InChIKey is XDGPBYUQGYNWGU-SCRUMGDOSA-N. The full InChI is InChI=1S/C18H16BrF4N5O2.ClH/c1-8-13(24)28-17(2,16(30-8)18(21,22)23)11-5-10(3-4-12(11)20)27-15(29)14-25-6-9(19)7-26-14;/h3-8,16H,1-2H3,(H2,24,28)(H,27,29);1H/t8-,16-,17-;/m1./s1.
What are the key properties of N-[3-[(2R,3R,6R)-5-amino-3,6-dimethyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromopyrimidine-2-carboxamide;hydrochloride?
N-[3-[(2R,3R,6R)-5-amino-3,6-dimethyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromopyrimidine-2-carboxamide;hydrochloride has a molecular weight of 526.72 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,3R,6R)-5-amino-3,6-dimethyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromopyrimidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 140560675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).